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ASINEX-ZINC05001288

 MMsINC code: MMs00430427
Type: Ionized
Formula: C12H24N3O+
SMILES:   O=C(NC1CCCCC1)N1CCC([NH3+])CC1
InChI:   InChI=1/C12H23N3O/c13-10-6-8-15(9-7-10)12(16)14-11-4-2-1-3-5-11/h10-11H,1-9,13H2,(H,14,16)/p+1

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Potential Energy
Epot(MMFF94)=-17.5651 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.344 g/mol  logS: -1.18883  SlogP: 0.735  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103187  Sterimol/B1: 3.07273  Sterimol/B2: 3.48656  Sterimol/B3: 4.2935
  Sterimol/B4: 4.65688  Sterimol/L: 14.5634 
 
 Surface and Volume Properties
  Accessible surface: 479.743  Positive charged surface: 414.984  Negative charged surface: 64.7587  Volume: 241.5
  Hydrophobic surface: 377.515  Hydrophilic surface: 102.228
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs00430426
ASINEX-ZINC05001288