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ACROSORGANICS-ZINC02506536

 MMsINC code: MMs00013694
Type: Neutral
Formula: C11H21N2+
SMILES:   [n+]1(ccn(CCCCCC)c1C)C
InChI:   InChI=1/C11H21N2/c1-4-5-6-7-8-13-10-9-12(3)11(13)2/h9-10H,4-8H2,1-3H3/q+1

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Potential Energy
Epot(MMFF94)=18.3028 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 181.303 g/mol  logS: -1.81966  SlogP: 2.82692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0689421  Sterimol/B1: 2.42197  Sterimol/B2: 3.44924  Sterimol/B3: 4.14903
  Sterimol/B4: 4.79489  Sterimol/L: 15.163 
 
 Surface and Volume Properties
  Accessible surface: 448.6  Positive charged surface: 392.417  Negative charged surface: 56.1831  Volume: 215.375
  Hydrophobic surface: 352.182  Hydrophilic surface: 96.418
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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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Ions/Tautomers related molecules: no related molecules available.