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PUBCHEM-ZINC05581254

 MMsINC code: MMs03313418
Type: Ionized
Formula: C23H19N4O2-
SMILES:   O=C([O-])c1cc2N\C=C/3\C(=N/CC\N=C/4\C(=C\Nc2cc1)\C=CC=C\4)\C
=CC=C\3
InChI:   InChI=1/C23H20N4O2/c28-23(29)16-9-10-21-22(13-16)27-15-18-6-2-4-8-20(18)25-12-11-24-19-7-3-1-5-17(19)14-26-21/h1-10,13-15,26-27H,11-12H2,(H,28,29)/p-1/b17-14-,18-15+,24-19-,25-20-

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Potential Energy
Epot(MMFF94)=144.496 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.431 g/mol  logS: -5.09401  SlogP: 2.7893  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0817963  Sterimol/B1: 3.18381  Sterimol/B2: 4.29827  Sterimol/B3: 4.38184
  Sterimol/B4: 9.81621  Sterimol/L: 15.6124 
 
 Surface and Volume Properties
  Accessible surface: 635.951  Positive charged surface: 341.699  Negative charged surface: 294.252  Volume: 370.75
  Hydrophobic surface: 509.01  Hydrophilic surface: 126.941
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs03313417
PUBCHEM-ZINC05581254