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CHEMBRIDGE-ZINC01088307

 MMsINC code: MMs00659914
Type: Neutral
Formula: C25H22N4O
SMILES:   O=C/1Nc2c(cccc2)\C\1=N/N1CCN(CC1)C1c2c(-c3c1cccc3)cccc2
InChI:   InChI=1/C25H22N4O/c30-25-23(21-11-5-6-12-22(21)26-25)27-29-15-13-28(14-16-29)24-19-9-3-1-7-17(19)18-8-2-4-10-20(18)24/h1-12,24H,13-16H2,(H,26,27,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=173.842 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.478 g/mol  logS: -6.27177  SlogP: 3.8259  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0727165  Sterimol/B1: 2.80586  Sterimol/B2: 3.10572  Sterimol/B3: 4.97763
  Sterimol/B4: 8.85911  Sterimol/L: 16.3431 
 
 Surface and Volume Properties
  Accessible surface: 638.34  Positive charged surface: 387.622  Negative charged surface: 244.783  Volume: 381.875
  Hydrophobic surface: 539.317  Hydrophilic surface: 99.023
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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
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Ions/Tautomers related molecules


MMs00659915
CHEMBRIDGE-ZINC01088307