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CHEMBRIDGE-ZINC01197184

 MMsINC code: MMs00685819
Type: Neutral
Formula: C25H20N2O4
SMILES:   Oc1ccc2c(cccc2)c1C(NC(=O)Cc1ccccc1)c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C25H20N2O4/c28-22-14-13-18-9-4-5-12-21(18)24(22)25(19-10-6-11-20(16-19)27(30)31)26-23(29)15-17-7-2-1-3-8-17/h1-14,16,25,28H,15H2,(H,26,29)/t25-/m1/s1

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Potential Energy
Epot(MMFF94)=122.657 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.445 g/mol  logS: -7.43444  SlogP: 4.99737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.221403  Sterimol/B1: 3.58763  Sterimol/B2: 3.8965  Sterimol/B3: 6.13501
  Sterimol/B4: 8.20115  Sterimol/L: 16.2409 
 
 Surface and Volume Properties
  Accessible surface: 669.083  Positive charged surface: 331.043  Negative charged surface: 328.987  Volume: 386.25
  Hydrophobic surface: 538.041  Hydrophilic surface: 131.042
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.