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CHEMBRIDGE-ZINC04247275

 MMsINC code: MMs00766510
Type: Neutral
Formula: C18H28N2O2
SMILES:   O=C(NC(C(=O)N1CCCC1)C)C12CC3CC(C1)CC(C2)C3
InChI:   InChI=1/C18H28N2O2/c1-12(16(21)20-4-2-3-5-20)19-17(22)18-9-13-6-14(10-18)8-15(7-13)11-18/h12-15H,2-11H2,1H3,(H,19,22)/t12-,13-,14+,15-,18-/m0/s1

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Potential Energy
Epot(MMFF94)=58.1415 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.434 g/mol  logS: -4.10715  SlogP: 2.3299  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0875639  Sterimol/B1: 2.25735  Sterimol/B2: 2.89524  Sterimol/B3: 4.71677
  Sterimol/B4: 6.29649  Sterimol/L: 15.9334 
 
 Surface and Volume Properties
  Accessible surface: 550.704  Positive charged surface: 427.93  Negative charged surface: 122.774  Volume: 308.5
  Hydrophobic surface: 476.755  Hydrophilic surface: 73.949
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.