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PUBCHEM-ZINC06386759

 MMsINC code: MMs03700403
Type: Neutral
Formula: C20H18N4O
SMILES:   O(CCC)c1ccc(cc1)-c1cc(nc(N)c1C#N)-c1ncccc1
InChI:   InChI=1/C20H18N4O/c1-2-11-25-15-8-6-14(7-9-15)16-12-19(18-5-3-4-10-23-18)24-20(22)17(16)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)=82.9587 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.391 g/mol  logS: -4.62139  SlogP: 4.05328  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0261134  Sterimol/B1: 2.52334  Sterimol/B2: 4.40958  Sterimol/B3: 5.02011
  Sterimol/B4: 6.2021  Sterimol/L: 19.4615 
 
 Surface and Volume Properties
  Accessible surface: 613.636  Positive charged surface: 395.927  Negative charged surface: 213.59  Volume: 328.5
  Hydrophobic surface: 435.962  Hydrophilic surface: 177.674
 
 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.