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ACROSORGANICS-ZINC04977588

 MMsINC code: MMs00018639
Type: Ionized
Formula: C14H27N2O+
SMILES:   O=C(NC(C)(C)C)C1[NH2+]CC2C(C1)CCCC2
InChI:   InChI=1/C14H26N2O/c1-14(2,3)16-13(17)12-8-10-6-4-5-7-11(10)9-15-12/h10-12,15H,4-9H2,1-3H3,(H,16,17)/p+1/t10-,11-,12+/m1/s1

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Potential Energy
Epot(MMFF94)=35.653 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.383 g/mol  logS: -2.88683  SlogP: 1.0432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.159465  Sterimol/B1: 3.26448  Sterimol/B2: 3.78746  Sterimol/B3: 4.32297
  Sterimol/B4: 5.00308  Sterimol/L: 13.1882 
 
 Surface and Volume Properties
  Accessible surface: 483.81  Positive charged surface: 396.158  Negative charged surface: 87.6516  Volume: 264.625
  Hydrophobic surface: 375.212  Hydrophilic surface: 108.598
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00018638
ACROSORGANICS-ZINC04977588