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ENAMINE-ZINC04469826

 MMsINC code: MMs01539903
Type: Neutral
Formula: C25H22N2O4
SMILES:   Oc1ccc(cc1)\C=C/1\CCc2c\1nc1c(cccc1)c2C(OCC(=O)NC1CC1)=O
InChI:   InChI=1/C25H22N2O4/c28-18-10-5-15(6-11-18)13-16-7-12-20-23(19-3-1-2-4-21(19)27-24(16)20)25(30)31-14-22(29)26-17-8-9-17/h1-6,10-11,13,17,28H,7-9,12,14H2,(H,26,29)/b16-13+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=157.453 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.461 g/mol  logS: -5.19373  SlogP: 3.86257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0368189  Sterimol/B1: 3.01831  Sterimol/B2: 3.33109  Sterimol/B3: 4.22882
  Sterimol/B4: 10.4674  Sterimol/L: 19.9256 
 
 Surface and Volume Properties
  Accessible surface: 733.808  Positive charged surface: 433.14  Negative charged surface: 295.132  Volume: 394.5
  Hydrophobic surface: 531.696  Hydrophilic surface: 202.112
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.