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CHEMBRIDGE-ZINC04365056

 MMsINC code: MMs00768811
Type: Neutral
Formula: C17H34N2O2
SMILES:   O(C(=O)CC1CCC(NCCN(C)C)C1CCCCC)C
InChI:   InChI=1/C17H34N2O2/c1-5-6-7-8-15-14(13-17(20)21-4)9-10-16(15)18-11-12-19(2)3/h14-16,18H,5-13H2,1-4H3/t14-,15-,16-/m0/s1

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Potential Energy
Epot(MMFF94)=45.8423 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.471 g/mol  logS: -2.63859  SlogP: 2.6758  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0775902  Sterimol/B1: 2.01926  Sterimol/B2: 3.1773  Sterimol/B3: 4.18166
  Sterimol/B4: 11.7033  Sterimol/L: 16.8992 
 
 Surface and Volume Properties
  Accessible surface: 635.812  Positive charged surface: 548.099  Negative charged surface: 87.7132  Volume: 335.375
  Hydrophobic surface: 564.628  Hydrophilic surface: 71.184
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs00768812
CHEMBRIDGE-ZINC04365056