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ENAMINE-ZINC07141287

 MMsINC code: MMs01722951
Type: Neutral
Formula: C22H18N2O4
SMILES:   Oc1ccc(cc1)C(=O)\C=C\c1cc([N+](=O)[O-])c(N(C)c2ccccc2)cc1
InChI:   InChI=1/C22H18N2O4/c1-23(18-5-3-2-4-6-18)20-13-7-16(15-21(20)24(27)28)8-14-22(26)17-9-11-19(25)12-10-17/h2-15,25H,1H3/b14-8+

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Potential Energy
Epot(MMFF94)=149.583 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.396 g/mol  logS: -6.14306  SlogP: 4.9644  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0659814  Sterimol/B1: 2.152  Sterimol/B2: 4.61205  Sterimol/B3: 5.1703
  Sterimol/B4: 6.92898  Sterimol/L: 19.0216 
 
 Surface and Volume Properties
  Accessible surface: 632.599  Positive charged surface: 322.485  Negative charged surface: 310.114  Volume: 350.375
  Hydrophobic surface: 485.835  Hydrophilic surface: 146.764
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.