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ASINEX-ZINC04969391

 MMsINC code: MMs00418413
Type: Ionized
Formula: C13H28N3O+
SMILES:   O=C(N1CCC(CC1)C)CNCCC[NH+](C)C
InChI:   InChI=1/C13H27N3O/c1-12-5-9-16(10-6-12)13(17)11-14-7-4-8-15(2)3/h12,14H,4-11H2,1-3H3/p+1

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Potential Energy
Epot(MMFF94)=31.4244 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.387 g/mol  logS: -0.7687  SlogP: -0.6309  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0363845  Sterimol/B1: 2.52463  Sterimol/B2: 2.54115  Sterimol/B3: 4.22333
  Sterimol/B4: 4.93372  Sterimol/L: 18.2437 
 
 Surface and Volume Properties
  Accessible surface: 540.698  Positive charged surface: 479.81  Negative charged surface: 60.8883  Volume: 274.5
  Hydrophobic surface: 412.841  Hydrophilic surface: 127.857
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs00418412
ASINEX-ZINC04969391