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ENAMINE-ZINC02648872

 MMsINC code: MMs01273995
Type: Neutral
Formula: C25H22N2O4
SMILES:   OC(=O)c1ccc(cc1)C=C(C(=O)NCc1ccccc1)C(=O)NCc1ccccc1
InChI:   InChI=1/C25H22N2O4/c28-23(26-16-19-7-3-1-4-8-19)22(15-18-11-13-21(14-12-18)25(30)31)24(29)27-17-20-9-5-2-6-10-20/h1-15H,16-17H2,(H,26,28)(H,27,29)(H,30,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.4232 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.461 g/mol  logS: -5.72419  SlogP: 3.9338  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0966826  Sterimol/B1: 2.374  Sterimol/B2: 3.19677  Sterimol/B3: 4.84652
  Sterimol/B4: 9.81699  Sterimol/L: 17.7643 
 
 Surface and Volume Properties
  Accessible surface: 718.648  Positive charged surface: 397.524  Negative charged surface: 321.124  Volume: 397.625
  Hydrophobic surface: 542.736  Hydrophilic surface: 175.912
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs01273996
ENAMINE-ZINC02648872