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ENAMINE-ZINC03367049

 MMsINC code: MMs01399270
Type: Neutral
Formula: C21H19N3O6
SMILES:   O=C1N(CCc2ccccc2)C(=O)c2c1cc(cc2)C(OCC(=O)NC(=O)NC)=O
InChI:   InChI=1/C21H19N3O6/c1-22-21(29)23-17(25)12-30-20(28)14-7-8-15-16(11-14)19(27)24(18(15)26)10-9-13-5-3-2-4-6-13/h2-8,11H,9-10,12H2,1H3,(H2,22,23,25,29)

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Potential Energy
Epot(MMFF94)=52.0234 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.398 g/mol  logS: -4.54693  SlogP: 1.13767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00786673  Sterimol/B1: 2.36884  Sterimol/B2: 3.17077  Sterimol/B3: 3.47039
  Sterimol/B4: 4.78419  Sterimol/L: 25.4289 
 
 Surface and Volume Properties
  Accessible surface: 704.7  Positive charged surface: 439.928  Negative charged surface: 264.772  Volume: 368.25
  Hydrophobic surface: 476.973  Hydrophilic surface: 227.727
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.