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CHEMBRIDGE-ZINC04700938

 MMsINC code: MMs00777949
Type: Neutral
Formula: C21H23N4+
SMILES:   [NH+]1(CCN(CC1)c1nc(nc2c1cccc2)\C=C\c1ccccc1)C
InChI:   InChI=1/C21H22N4/c1-24-13-15-25(16-14-24)21-18-9-5-6-10-19(18)22-20(23-21)12-11-17-7-3-2-4-8-17/h2-12H,13-16H2,1H3/p+1/b12-11+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.7934 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.443 g/mol  logS: -4.47453  SlogP: 2.1349  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.038133  Sterimol/B1: 2.4596  Sterimol/B2: 2.89775  Sterimol/B3: 3.97252
  Sterimol/B4: 9.47124  Sterimol/L: 17.9979 
 
 Surface and Volume Properties
  Accessible surface: 627.559  Positive charged surface: 440.013  Negative charged surface: 183.118  Volume: 348
  Hydrophobic surface: 542.904  Hydrophilic surface: 84.655
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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
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Ions/Tautomers related molecules


MMs00777950
CHEMBRIDGE-ZINC04700938