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PUBCHEM-ZINC05930599

 MMsINC code: MMs03449226
Type: Neutral
Formula: C20H18N4O
SMILES:   O(c1c(cc(cc1C)C)C)c1nc(ncc1)Nc1ccc(cc1)C#N
InChI:   InChI=1/C20H18N4O/c1-13-10-14(2)19(15(3)11-13)25-18-8-9-22-20(24-18)23-17-6-4-16(12-21)5-7-17/h4-11H,1-3H3,(H,22,23,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.2761 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.391 g/mol  logS: -5.74956  SlogP: 4.80944  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131994  Sterimol/B1: 2.18622  Sterimol/B2: 4.19673  Sterimol/B3: 5.24007
  Sterimol/B4: 8.13415  Sterimol/L: 18.0432 
 
 Surface and Volume Properties
  Accessible surface: 610.286  Positive charged surface: 379.448  Negative charged surface: 230.837  Volume: 328.75
  Hydrophobic surface: 499.393  Hydrophilic surface: 110.893
 
 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.