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PUBCHEM-ZINC06620562

 MMsINC code: MMs03823128
Type: Neutral
Formula: C23H20N4O2
SMILES:   Oc1ccc(cc1)/C(=N/NC(=O)c1[nH]nc(c1)-c1cc2c(cc1)cccc2)/CC
InChI:   InChI=1/C23H20N4O2/c1-2-20(16-9-11-19(28)12-10-16)24-27-23(29)22-14-21(25-26-22)18-8-7-15-5-3-4-6-17(15)13-18/h3-14,28H,2H2,1H3,(H,25,26)(H,27,29)/b24-20-

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Potential Energy
Epot(MMFF94)=118.362 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.439 g/mol  logS: -6.54615  SlogP: 4.4796  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0145674  Sterimol/B1: 2.24093  Sterimol/B2: 2.4047  Sterimol/B3: 3.87984
  Sterimol/B4: 8.51718  Sterimol/L: 20.1219 
 
 Surface and Volume Properties
  Accessible surface: 671.124  Positive charged surface: 367.584  Negative charged surface: 292.755  Volume: 370.125
  Hydrophobic surface: 490.959  Hydrophilic surface: 180.165
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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.