logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


NCID-ZINC06018712

 MMsINC code: MMs02517653
Type: Ionized
Formula: C39H36N7O2+
SMILES:   O=C(NCC[NH+](CCNC(=O)c1nn(c-2c1Cc1c-2cccc1)-c1ccccc1)C)c1nn(
c-2c1Cc1c-2cccc1)-c1ccccc1
InChI:   InChI=1/C39H35N7O2/c1-44(22-20-40-38(47)34-32-24-26-12-8-10-18-30(26)36(32)45(42-34)28-14-4-2-5-15-28)23-21-41-39(48)35-33-25-27-13-9-11-19-31(27)37(33)46(43-35)29-16-6-3-7-17-29/h2-19H,20-25H2,1H3,(H,40,47)(H,41,48)/p+1

Download   format file 
Drug Similarity  |  Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=203.036 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 634.764 g/mol  logS: -9.06386  SlogP: 3.87484  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0539919  Sterimol/B1: 2.16012  Sterimol/B2: 3.49697  Sterimol/B3: 7.96183
  Sterimol/B4: 10.2695  Sterimol/L: 26.1799 
 
 Surface and Volume Properties
  Accessible surface: 1038.43  Positive charged surface: 655.441  Negative charged surface: 382.985  Volume: 623.5
  Hydrophobic surface: 883.309  Hydrophilic surface: 155.121
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   
Parent related molecule:


MMs02517652
NCID-ZINC06018712