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PUBCHEM-ZINC01016711

 MMsINC code: MMs02757444
Type: Neutral
Formula: C20H17N3O
SMILES:   O(C)c1ccc(cc1)-c1cc(nc(N)c1C#N)-c1ccc(cc1)C
InChI:   InChI=1/C20H17N3O/c1-13-3-5-15(6-4-13)19-11-17(18(12-21)20(22)23-19)14-7-9-16(24-2)10-8-14/h3-11H,1-2H3,(H2,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.702 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.376 g/mol  logS: -5.85567  SlogP: 4.1865  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0262768  Sterimol/B1: 2.62512  Sterimol/B2: 3.03006  Sterimol/B3: 3.19725
  Sterimol/B4: 8.49484  Sterimol/L: 17.2665 
 
 Surface and Volume Properties
  Accessible surface: 582.622  Positive charged surface: 353.389  Negative charged surface: 220.458  Volume: 315.75
  Hydrophobic surface: 436.954  Hydrophilic surface: 145.668
 
 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: no related molecules available.