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ENAMINE-ZINC04512784

 MMsINC code: MMs01544291
Type: Neutral
Formula: C25H24N2O4
SMILES:   o1cccc1\C=C/1\CC(Cc2c\1nc1c(cccc1)c2C(OCC(=O)NC1CC1)=O)C
InChI:   InChI=1/C25H24N2O4/c1-15-11-16(13-18-5-4-10-30-18)24-20(12-15)23(19-6-2-3-7-21(19)27-24)25(29)31-14-22(28)26-17-8-9-17/h2-7,10,13,15,17H,8-9,11-12,14H2,1H3,(H,26,28)/b16-13+/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.719 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.477 g/mol  logS: -6.33769  SlogP: 4.38607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0501751  Sterimol/B1: 2.01087  Sterimol/B2: 2.73994  Sterimol/B3: 4.9615
  Sterimol/B4: 11.1204  Sterimol/L: 20.4615 
 
 Surface and Volume Properties
  Accessible surface: 724.476  Positive charged surface: 433.452  Negative charged surface: 285.804  Volume: 401.25
  Hydrophobic surface: 561.137  Hydrophilic surface: 163.339
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.