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PUBCHEM-ZINC06383007

 MMsINC code: MMs03698442
Type: Neutral
Formula: C20H20N4O3
SMILES:   OCC(NC(=O)Cc1ccccc1)C(=O)Nc1n[nH]c(c1)-c1ccccc1
InChI:   InChI=1/C20H20N4O3/c25-13-17(21-19(26)11-14-7-3-1-4-8-14)20(27)22-18-12-16(23-24-18)15-9-5-2-6-10-15/h1-10,12,17,25H,11,13H2,(H,21,26)(H2,22,23,24,27)/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=81.3704 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.405 g/mol  logS: -4.52885  SlogP: 1.73497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0378806  Sterimol/B1: 3.07778  Sterimol/B2: 3.90924  Sterimol/B3: 4.56462
  Sterimol/B4: 6.068  Sterimol/L: 20.8026 
 
 Surface and Volume Properties
  Accessible surface: 651.785  Positive charged surface: 386.987  Negative charged surface: 264.798  Volume: 346
  Hydrophobic surface: 463.873  Hydrophilic surface: 187.912
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.