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ENAMINE-ZINC03578275

 MMsINC code: MMs01516448
Type: Neutral
Formula: C24H23N3O4
SMILES:   O(CC(=O)NNC(=C)c1ccc(OCC(=O)N)cc1)c1ccc(cc1)-c1ccccc1
InChI:   InChI=1/C24H23N3O4/c1-17(18-7-11-21(12-8-18)30-15-23(25)28)26-27-24(29)16-31-22-13-9-20(10-14-22)19-5-3-2-4-6-19/h2-14,26H,1,15-16H2,(H2,25,28)(H,27,29)

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Potential Energy
Epot(MMFF94)=156.508 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.465 g/mol  logS: -6.39012  SlogP: 2.8882  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00121235  Sterimol/B1: 2.26886  Sterimol/B2: 2.37439  Sterimol/B3: 2.37655
  Sterimol/B4: 7.44927  Sterimol/L: 26.4982 
 
 Surface and Volume Properties
  Accessible surface: 749.077  Positive charged surface: 399.672  Negative charged surface: 338.333  Volume: 402.75
  Hydrophobic surface: 526.899  Hydrophilic surface: 222.178
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.