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ASINEX-ZINC04910418

 MMsINC code: MMs00403513
Type: Ionized
Formula: C12H24N3O+
SMILES:   O=C(NC1CCCCC1)NC1CC[NH2+]CC1
InChI:   InChI=1/C12H23N3O/c16-12(14-10-4-2-1-3-5-10)15-11-6-8-13-9-7-11/h10-11,13H,1-9H2,(H2,14,15,16)/p+1

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Potential Energy
Epot(MMFF94)=-27.19 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.344 g/mol  logS: -1.3704  SlogP: 0.3441  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0670169  Sterimol/B1: 3.24718  Sterimol/B2: 3.39317  Sterimol/B3: 3.40275
  Sterimol/B4: 3.72635  Sterimol/L: 15.3949 
 
 Surface and Volume Properties
  Accessible surface: 482.701  Positive charged surface: 422.223  Negative charged surface: 60.4778  Volume: 242.625
  Hydrophobic surface: 369.923  Hydrophilic surface: 112.778
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs00403512
ASINEX-ZINC04910418