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CHEMBRIDGE-ZINC02743622

 MMsINC code: MMs00714758
Type: Ionized
Formula: C12H27N2O+
SMILES:   O=C(NCCC[NH+](CC)CC)C(C)(C)C
InChI:   InChI=1/C12H26N2O/c1-6-14(7-2)10-8-9-13-11(15)12(3,4)5/h6-10H2,1-5H3,(H,13,15)/p+1

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Potential Energy
Epot(MMFF94)=17.1136 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.361 g/mol  logS: -1.10547  SlogP: 0.4635  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0753394  Sterimol/B1: 2.13507  Sterimol/B2: 2.78855  Sterimol/B3: 4.17908
  Sterimol/B4: 6.72427  Sterimol/L: 14.6613 
 
 Surface and Volume Properties
  Accessible surface: 513.874  Positive charged surface: 395.025  Negative charged surface: 118.849  Volume: 254
  Hydrophobic surface: 374.677  Hydrophilic surface: 139.197
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00714757
CHEMBRIDGE-ZINC02743622