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CHEMBRIDGE-ZINC04365061

 MMsINC code: MMs00768815
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+/m1/s1

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Potential Energy
Epot(MMFF94)=57.4126 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: 0.0606141  Sterimol/B1: 2.04716  Sterimol/B2: 3.21935  Sterimol/B3: 3.64781
  Sterimol/B4: 9.9308  Sterimol/L: 17.5818 
 
 Surface and Volume Properties
  Accessible surface: 617.885  Positive charged surface: 536.211  Negative charged surface: 81.6739  Volume: 332.625
  Hydrophobic surface: 547.516  Hydrophilic surface: 70.369
 
 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


MMs00768816
CHEMBRIDGE-ZINC04365061