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CHEMDIV-ZINC04970130

 MMsINC code: MMs00975594
Type: Neutral
Formula: C25H21N3O
SMILES:   O(C)c1ccc(cc1)-c1nn(c2c1cnc1c2cccc1)-c1cc(C)c(cc1)C
InChI:   InChI=1/C25H21N3O/c1-16-8-11-19(14-17(16)2)28-25-21-6-4-5-7-23(21)26-15-22(25)24(27-28)18-9-12-20(29-3)13-10-18/h4-15H,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=155.396 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.463 g/mol  logS: -7.36741  SlogP: 5.86614  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0397272  Sterimol/B1: 2.8261  Sterimol/B2: 3.61012  Sterimol/B3: 4.42399
  Sterimol/B4: 9.30061  Sterimol/L: 18.4325 
 
 Surface and Volume Properties
  Accessible surface: 653.478  Positive charged surface: 401.808  Negative charged surface: 240.637  Volume: 377.375
  Hydrophobic surface: 604.977  Hydrophilic surface: 48.501
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.