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ASINEX-ZINC00279386

 MMsINC code: MMs00106817
Type: Ionized
Formula: C8H19N2+
SMILES:   [NH+]1(CC(CCC1)C)CCN
InChI:   InChI=1/C8H18N2/c1-8-3-2-5-10(7-8)6-4-9/h8H,2-7,9H2,1H3/p+1/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=21.1651 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 143.254 g/mol  logS: -0.11132  SlogP: -0.7401  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0955016  Sterimol/B1: 2.49742  Sterimol/B2: 2.90096  Sterimol/B3: 3.0839
  Sterimol/B4: 5.75974  Sterimol/L: 11.8891 
 
 Surface and Volume Properties
  Accessible surface: 364.511  Positive charged surface: 317.431  Negative charged surface: 47.0801  Volume: 168.75
  Hydrophobic surface: 257.14  Hydrophilic surface: 107.371
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs00106815
ASINEX-ZINC00279386