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ENAMINE-ZINC04890486

 MMsINC code: MMs01562067
Type: Neutral
Formula: C25H32N2O4
SMILES:   O=C1N(CCC1)c1ccc(cc1)C(OCC(=O)NC(C)C12CC3CC(C1)CC(C2)C3)=O
InChI:   InChI=1/C25H32N2O4/c1-16(25-12-17-9-18(13-25)11-19(10-17)14-25)26-22(28)15-31-24(30)20-4-6-21(7-5-20)27-8-2-3-23(27)29/h4-7,16-19H,2-3,8-15H2,1H3,(H,26,28)/t16-,17-,18+,19-,25-/m0/s1

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Potential Energy
Epot(MMFF94)=104.305 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.541 g/mol  logS: -6.31274  SlogP: 3.6913  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0341525  Sterimol/B1: 2.24854  Sterimol/B2: 2.43375  Sterimol/B3: 5.93465
  Sterimol/B4: 6.19966  Sterimol/L: 22.3786 
 
 Surface and Volume Properties
  Accessible surface: 710.42  Positive charged surface: 499.709  Negative charged surface: 210.712  Volume: 414.75
  Hydrophobic surface: 583.611  Hydrophilic surface: 126.809
 
 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.