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ASINEX-ZINC02486712

 MMsINC code: MMs00273071
Type: Ionized
Formula: C10H19N2O+
SMILES:   O=C1N(CCC1)CC1CCC[NH2+]C1
InChI:   InChI=1/C10H18N2O/c13-10-4-2-6-12(10)8-9-3-1-5-11-7-9/h9,11H,1-8H2/p+1/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=5.12232 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 183.275 g/mol  logS: -0.26091  SlogP: -0.4178  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144619  Sterimol/B1: 3.20336  Sterimol/B2: 3.50514  Sterimol/B3: 3.63638
  Sterimol/B4: 4.43859  Sterimol/L: 11.6431 
 
 Surface and Volume Properties
  Accessible surface: 398.635  Positive charged surface: 337.774  Negative charged surface: 60.8609  Volume: 195.875
  Hydrophobic surface: 311.262  Hydrophilic surface: 87.373
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs00273070
ASINEX-ZINC02486712