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ENAMINE-ZINC02656257

 MMsINC code: MMs01279123
Type: Neutral
Formula: C22H19N3O4
SMILES:   Oc1cc2c(cc1C(=O)NNC1CC(=O)N(C1=O)c1ccc(cc1)C)cccc2
InChI:   InChI=1/C22H19N3O4/c1-13-6-8-16(9-7-13)25-20(27)12-18(22(25)29)23-24-21(28)17-10-14-4-2-3-5-15(14)11-19(17)26/h2-11,18,23,26H,12H2,1H3,(H,24,28)/t18-/m1/s1

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Potential Energy
Epot(MMFF94)=137.306 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.411 g/mol  logS: -5.52666  SlogP: 2.42032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0802625  Sterimol/B1: 2.81245  Sterimol/B2: 2.82947  Sterimol/B3: 5.07252
  Sterimol/B4: 9.22851  Sterimol/L: 14.8911 
 
 Surface and Volume Properties
  Accessible surface: 630.839  Positive charged surface: 339.817  Negative charged surface: 279.155  Volume: 358.25
  Hydrophobic surface: 459.926  Hydrophilic surface: 170.913
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.