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


CHEMDIV-ZINC06772756

 MMsINC code: MMs01020358
Type: Ionized
Formula: C25H32N5O+
SMILES:   O=C(N1CC[NH+](CC1)C1CCCCC1)c1c2c(nc(c1)C)n(nc2C)-c1ccccc1
InChI:   InChI=1/C25H31N5O/c1-18-17-22(23-19(2)27-30(24(23)26-18)21-11-7-4-8-12-21)25(31)29-15-13-28(14-16-29)20-9-5-3-6-10-20/h4,7-8,11-12,17,20H,3,5-6,9-10,13-16H2,1-2H3/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)=106.585 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.565 g/mol  logS: -5.52479  SlogP: 2.71074  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116879  Sterimol/B1: 2.37869  Sterimol/B2: 2.59798  Sterimol/B3: 6.56286
  Sterimol/B4: 9.75378  Sterimol/L: 17.6098 
 
 Surface and Volume Properties
  Accessible surface: 713.654  Positive charged surface: 496.792  Negative charged surface: 214.107  Volume: 431
  Hydrophobic surface: 659.962  Hydrophilic surface: 53.692
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   
Parent related molecule:


MMs01020357
CHEMDIV-ZINC06772756