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PUBCHEM-ZINC06386763

 MMsINC code: MMs03700405
Type: Neutral
Formula: C20H18N4O
SMILES:   O(CCC)c1ccc(cc1)-c1cc(nc(N)c1C#N)-c1ccncc1
InChI:   InChI=1/C20H18N4O/c1-2-11-25-16-5-3-14(4-6-16)17-12-19(15-7-9-23-10-8-15)24-20(22)18(17)13-21/h3-10,12H,2,11H2,1H3,(H2,22,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.0843 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.391 g/mol  logS: -4.65259  SlogP: 4.05328  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0257131  Sterimol/B1: 2.54611  Sterimol/B2: 4.0159  Sterimol/B3: 4.51401
  Sterimol/B4: 7.79722  Sterimol/L: 18.7739 
 
 Surface and Volume Properties
  Accessible surface: 609.361  Positive charged surface: 396.825  Negative charged surface: 203.491  Volume: 326.25
  Hydrophobic surface: 428.652  Hydrophilic surface: 180.709
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.