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CHEMDIV-ZINC06781176

 MMsINC code: MMs01021631
Type: Neutral
Formula: C25H19N5O
SMILES:   O=C1N(c2n(-c3c1cccc3)c(nn2)-c1c2c([nH]c1)cccc2)Cc1ccc(cc1)C
InChI:   InChI=1/C25H19N5O/c1-16-10-12-17(13-11-16)15-29-24(31)19-7-3-5-9-22(19)30-23(27-28-25(29)30)20-14-26-21-8-4-2-6-18(20)21/h2-14,26H,15H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.062 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.461 g/mol  logS: -7.73887  SlogP: 5.15082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10811  Sterimol/B1: 2.44284  Sterimol/B2: 3.30331  Sterimol/B3: 5.80026
  Sterimol/B4: 9.05417  Sterimol/L: 16.7175 
 
 Surface and Volume Properties
  Accessible surface: 657.018  Positive charged surface: 361.56  Negative charged surface: 292.081  Volume: 385.875
  Hydrophobic surface: 543.422  Hydrophilic surface: 113.596
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.