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


CHEMDIV-ZINC01447705

 MMsINC code: MMs00865955
Type: Tautomer
Formula: C24H25N5
SMILES:   n1cnc2n(cc(c2c1N1CCN(CC1)C)-c1ccccc1)-c1ccc(cc1)C
InChI:   InChI=1/C24H25N5/c1-18-8-10-20(11-9-18)29-16-21(19-6-4-3-5-7-19)22-23(25-17-26-24(22)29)28-14-12-27(2)13-15-28/h3-11,16-17H,12-15H2,1-2H3

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)=161.087 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.499 g/mol  logS: -6.71827  SlogP: 4.14772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0603436  Sterimol/B1: 3.5527  Sterimol/B2: 3.68986  Sterimol/B3: 5.54966
  Sterimol/B4: 6.26318  Sterimol/L: 18.4104 
 
 Surface and Volume Properties
  Accessible surface: 648.167  Positive charged surface: 467.451  Negative charged surface: 177.45  Volume: 390.125
  Hydrophobic surface: 579.756  Hydrophilic surface: 68.411
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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:


MMs00865954
CHEMDIV-ZINC01447705