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CHEMBRIDGE-ZINC04744193

 MMsINC code: MMs00782360
Type: Neutral
Formula: C17H32N2O
SMILES:   O=C(N1CCC(N2CC(CC(C2)C)C)CC1)CC(C)C
InChI:   InChI=1/C17H32N2O/c1-13(2)9-17(20)18-7-5-16(6-8-18)19-11-14(3)10-15(4)12-19/h13-16H,5-12H2,1-4H3/t14-,15+

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Potential Energy
Epot(MMFF94)=38.011 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.456 g/mol  logS: -2.50465  SlogP: 3.0014  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0626859  Sterimol/B1: 2.42692  Sterimol/B2: 3.25615  Sterimol/B3: 4.20457
  Sterimol/B4: 7.26258  Sterimol/L: 16.4592 
 
 Surface and Volume Properties
  Accessible surface: 566.218  Positive charged surface: 454.918  Negative charged surface: 111.3  Volume: 312.5
  Hydrophobic surface: 462.179  Hydrophilic surface: 104.039
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00782361
CHEMBRIDGE-ZINC04744193