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PUBCHEM-ZINC05930574

 MMsINC code: MMs03449213
Type: Neutral
Formula: C20H19N5O
SMILES:   Oc1cc(Nc2nc(Nc3c(cc(cc3C)C)C)ccn2)ccc1C#N
InChI:   InChI=1/C20H19N5O/c1-12-8-13(2)19(14(3)9-12)24-18-6-7-22-20(25-18)23-16-5-4-15(11-21)17(26)10-16/h4-10,26H,1-3H3,(H2,22,23,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.0346 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.406 g/mol  logS: -5.22522  SlogP: 4.46634  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0498328  Sterimol/B1: 2.44359  Sterimol/B2: 3.25739  Sterimol/B3: 4.75253
  Sterimol/B4: 5.88558  Sterimol/L: 19.7193 
 
 Surface and Volume Properties
  Accessible surface: 620.017  Positive charged surface: 390.437  Negative charged surface: 229.58  Volume: 340.5
  Hydrophobic surface: 432.17  Hydrophilic surface: 187.847
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.