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OAKWOOD-ZINC04243945

 MMsINC code: MMs02549168
Type: Ionized
Formula: C11H22N3+
SMILES:   [NH2+](Cc1nccn1CCCC)C(C)C
InChI:   InChI=1/C11H21N3/c1-4-5-7-14-8-6-12-11(14)9-13-10(2)3/h6,8,10,13H,4-5,7,9H2,1-3H3/p+1

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Potential Energy
Epot(MMFF94)=-0.617382 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.318 g/mol  logS: -1.12966  SlogP: 1.6878  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0826484  Sterimol/B1: 2.20481  Sterimol/B2: 2.34449  Sterimol/B3: 4.03026
  Sterimol/B4: 7.87012  Sterimol/L: 13.3662 
 
 Surface and Volume Properties
  Accessible surface: 471.247  Positive charged surface: 374.742  Negative charged surface: 96.505  Volume: 229.875
  Hydrophobic surface: 363.244  Hydrophilic surface: 108.003
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs02549166
OAKWOOD-ZINC04243945