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CHEMBRIDGE-ZINC04419841

 MMsINC code: MMs00769266
Type: Neutral
Formula: C25H19N3O
SMILES:   O=C1N(C(=Nc2c1cccc2)\C=C\c1c2c([nH]c1)cccc2)c1ccc(cc1)C
InChI:   InChI=1/C25H19N3O/c1-17-10-13-19(14-11-17)28-24(27-23-9-5-3-7-21(23)25(28)29)15-12-18-16-26-22-8-4-2-6-20(18)22/h2-16,26H,1H3/b15-12+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.953 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.447 g/mol  logS: -6.94686  SlogP: 5.88012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0401081  Sterimol/B1: 1.969  Sterimol/B2: 3.59671  Sterimol/B3: 3.66937
  Sterimol/B4: 13.1069  Sterimol/L: 16.2769 
 
 Surface and Volume Properties
  Accessible surface: 662.152  Positive charged surface: 356.467  Negative charged surface: 299.594  Volume: 374
  Hydrophobic surface: 574.398  Hydrophilic surface: 87.754
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.