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ENAMINE-ZINC06114070

MMsINC code: MMs01657966

Type: Neutral
Formula: C24H30N2O4
SMILES:   O=C1N(CCC1)Cc1ccc(cc1)C(OCC(=O)NC12CC3CC(C1)CC(C2)C3)=O
InChI:   InChI=1/C24H30N2O4/c27-21(25-24-11-17-8-18(12-24)10-19(9-17)13-24)15-30-23(29)20-5-3-16(4-6-20)14-26-7-1-2-22(26)28/h3-6,17-19H,1-2,7-15H2,(H,25,27)/t17-,18+,19-,24-

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Potential Energy
Epot(MMFF94)=82.1791 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.514 g/mol  logS: -5.03833  SlogP: 3.3172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0457949  Sterimol/B1: 3.02502  Sterimol/B2: 3.67757  Sterimol/B3: 4.33453
  Sterimol/B4: 6.72801  Sterimol/L: 20.2318 
 
 Surface and Volume Properties
  Accessible surface: 694.621  Positive charged surface: 511.681  Negative charged surface: 182.94  Volume: 398.5
  Hydrophobic surface: 577.903  Hydrophilic surface: 116.718
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.