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


CHEMDIV-ZINC06809317

 MMsINC code: MMs01036839
Type: Ionized
Formula: C25H31N4O+
SMILES:   O=C1N(C=Nc2c1[nH]c1c2cc(cc1)C)CCC[NH+](Cc1ccccc1)CCCC
InChI:   InChI=1/C25H30N4O/c1-3-4-13-28(17-20-9-6-5-7-10-20)14-8-15-29-18-26-23-21-16-19(2)11-12-22(21)27-24(23)25(29)30/h5-7,9-12,16,18,27H,3-4,8,13-15,17H2,1-2H3/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)=34.9204 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.55 g/mol  logS: -5.78585  SlogP: 4.13362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0910454  Sterimol/B1: 2.56869  Sterimol/B2: 2.93174  Sterimol/B3: 6.21265
  Sterimol/B4: 11.2975  Sterimol/L: 17.6189 
 
 Surface and Volume Properties
  Accessible surface: 759.357  Positive charged surface: 507.796  Negative charged surface: 246.177  Volume: 424.375
  Hydrophobic surface: 624.327  Hydrophilic surface: 135.03
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs01036838
CHEMDIV-ZINC06809317