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CHEMBRIDGE-ZINC04819505

 MMsINC code: MMs00791551
Type: Neutral
Formula: C25H18N2O3
SMILES:   O=C(Nc1c2c(ccc1)cccc2)\C(=C/c1cc([N+](=O)[O-])ccc1)\c1ccccc1
InChI:   InChI=1/C25H18N2O3/c28-25(26-24-15-7-12-19-11-4-5-14-22(19)24)23(20-9-2-1-3-10-20)17-18-8-6-13-21(16-18)27(29)30/h1-17H,(H,26,28)/b23-17+

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Potential Energy
Epot(MMFF94)=147.848 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.43 g/mol  logS: -8.30629  SlogP: 5.9273  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0572808  Sterimol/B1: 2.55119  Sterimol/B2: 3.4422  Sterimol/B3: 4.04588
  Sterimol/B4: 8.71433  Sterimol/L: 18.5524 
 
 Surface and Volume Properties
  Accessible surface: 637.684  Positive charged surface: 310.233  Negative charged surface: 317.098  Volume: 374.625
  Hydrophobic surface: 531.342  Hydrophilic surface: 106.342
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.