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ACROSORGANICS-ZINC00266396

 MMsINC code: MMs00006595
Type: Ionized
Formula: C11H22N3O+
SMILES:   O=C(N)C1([NH+]2CCCCC2)CCNCC1
InChI:   InChI=1/C11H21N3O/c12-10(15)11(4-6-13-7-5-11)14-8-2-1-3-9-14/h13H,1-9H2,(H2,12,15)/p+1

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Potential Energy
Epot(MMFF94)=23.2889 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.317 g/mol  logS: -0.81607  SlogP: -1.3373  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.248786  Sterimol/B1: 3.1354  Sterimol/B2: 3.504  Sterimol/B3: 3.80493
  Sterimol/B4: 5.28696  Sterimol/L: 11.7771 
 
 Surface and Volume Properties
  Accessible surface: 414.815  Positive charged surface: 347.542  Negative charged surface: 67.2721  Volume: 223.75
  Hydrophobic surface: 296  Hydrophilic surface: 118.815
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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:


MMs00006594
ACROSORGANICS-ZINC00266396