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CHEMDIV-ZINC04970216

 MMsINC code: MMs00975643
Type: Neutral
Formula: C25H21N3O
SMILES:   O(C)c1ccc(-n2nc(c3c2c2c(nc3)cccc2)-c2cc(C)c(cc2)C)cc1
InChI:   InChI=1/C25H21N3O/c1-16-8-9-18(14-17(16)2)24-22-15-26-23-7-5-4-6-21(23)25(22)28(27-24)19-10-12-20(29-3)13-11-19/h4-15H,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=155.735 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: 0.0335087  Sterimol/B1: 3.2035  Sterimol/B2: 3.63961  Sterimol/B3: 5.61178
  Sterimol/B4: 7.71848  Sterimol/L: 17.2995 
 
 Surface and Volume Properties
  Accessible surface: 659.167  Positive charged surface: 400.424  Negative charged surface: 249.164  Volume: 375.75
  Hydrophobic surface: 611.419  Hydrophilic surface: 47.748
 
 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.