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


CHEMDIV-ZINC04793540

 MMsINC code: MMs00956905
Type: Ionized
Formula: C33H37FN5O2+
SMILES:   Fc1ccc(N2CC[NH+](CC2)CCCNC(=O)C2c3c(cccc3)C(=O)N(C)C2c2c3c(n
(c2)C)cccc3)cc1
InChI:   InChI=1/C33H36FN5O2/c1-36-22-28(25-8-5-6-11-29(25)36)31-30(26-9-3-4-10-27(26)33(41)37(31)2)32(40)35-16-7-17-38-18-20-39(21-19-38)24-14-12-23(34)13-15-24/h3-6,8-15,22,30-31H,7,16-21H2,1-2H3,(H,35,40)/p+1/t30-,31+/m1/s1

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)=128.679 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 554.69 g/mol  logS: -5.84867  SlogP: 3.594  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0692326  Sterimol/B1: 2.94406  Sterimol/B2: 5.70053  Sterimol/B3: 6.95123
  Sterimol/B4: 7.05942  Sterimol/L: 24.3378 
 
 Surface and Volume Properties
  Accessible surface: 909.328  Positive charged surface: 625.406  Negative charged surface: 280.639  Volume: 550.75
  Hydrophobic surface: 809.954  Hydrophilic surface: 99.374
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs00956904
CHEMDIV-ZINC04793540