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PUBCHEM-ZINC00537677

 MMsINC code: MMs02700617
Type: Neutral
Formula: C20H20N4O2
SMILES:   O(CC)c1cc2c3ncnc(NCc4ccc(OC)cc4)c3[nH]c2cc1
InChI:   InChI=1/C20H20N4O2/c1-3-26-15-8-9-17-16(10-15)18-19(24-17)20(23-12-22-18)21-11-13-4-6-14(25-2)7-5-13/h4-10,12,24H,3,11H2,1-2H3,(H,21,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.1109 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.406 g/mol  logS: -4.69671  SlogP: 4.3969  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0262571  Sterimol/B1: 3.31431  Sterimol/B2: 3.51566  Sterimol/B3: 4.15356
  Sterimol/B4: 7.24049  Sterimol/L: 20.9725 
 
 Surface and Volume Properties
  Accessible surface: 644.782  Positive charged surface: 448.479  Negative charged surface: 190.362  Volume: 339.375
  Hydrophobic surface: 500.75  Hydrophilic surface: 144.032
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.