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ENAMINE-ZINC05043662

 MMsINC code: MMs01578340
Type: Ionized
Formula: C20H19N2O4-
SMILES:   Oc1ccccc1C1N(N=C(C1)c1ccc(cc1)C)C(=O)CCC(=O)[O-]
InChI:   InChI=1/C20H20N2O4/c1-13-6-8-14(9-7-13)16-12-17(15-4-2-3-5-18(15)23)22(21-16)19(24)10-11-20(25)26/h2-9,17,23H,10-12H2,1H3,(H,25,26)/p-1/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=66.7983 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.382 g/mol  logS: -3.89382  SlogP: 2.00392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128314  Sterimol/B1: 4.1247  Sterimol/B2: 4.47422  Sterimol/B3: 6.79879
  Sterimol/B4: 7.08  Sterimol/L: 14.9185 
 
 Surface and Volume Properties
  Accessible surface: 623.664  Positive charged surface: 354.56  Negative charged surface: 269.103  Volume: 336.625
  Hydrophobic surface: 454.317  Hydrophilic surface: 169.347
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs01578339
ENAMINE-ZINC05043662