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PUBCHEM-ZINC05483835

 MMsINC code: MMs03282680
Type: Neutral
Formula: C23H18N4O3
SMILES:   Oc1ccccc1\C=N\N=C\1/c2c(N(CC(=O)Nc3ccccc3)C/1=O)cccc2
InChI:   InChI=1/C23H18N4O3/c28-20-13-7-4-8-16(20)14-24-26-22-18-11-5-6-12-19(18)27(23(22)30)15-21(29)25-17-9-2-1-3-10-17/h1-14,28H,15H2,(H,25,29)/b24-14+,26-22-

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Potential Energy
Epot(MMFF94)=142.959 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.422 g/mol  logS: -5.67112  SlogP: 3.2007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.062938  Sterimol/B1: 2.13645  Sterimol/B2: 2.43146  Sterimol/B3: 5.38559
  Sterimol/B4: 10.9262  Sterimol/L: 18.7095 
 
 Surface and Volume Properties
  Accessible surface: 687.449  Positive charged surface: 413.398  Negative charged surface: 274.051  Volume: 374.625
  Hydrophobic surface: 554.615  Hydrophilic surface: 132.834
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.