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ASINEX-ZINC04969291

 MMsINC code: MMs00418285
Type: Ionized
Formula: C12H26N3O+
SMILES:   O=C(N1CCC(CC1)C)CNCC[NH+](C)C
InChI:   InChI=1/C12H25N3O/c1-11-4-7-15(8-5-11)12(16)10-13-6-9-14(2)3/h11,13H,4-10H2,1-3H3/p+1

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Potential Energy
Epot(MMFF94)=44.0115 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.36 g/mol  logS: -0.56693  SlogP: -1.021  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0424259  Sterimol/B1: 2.51093  Sterimol/B2: 3.04271  Sterimol/B3: 4.43715
  Sterimol/B4: 4.75235  Sterimol/L: 16.8966 
 
 Surface and Volume Properties
  Accessible surface: 512.213  Positive charged surface: 453.718  Negative charged surface: 58.4953  Volume: 255.875
  Hydrophobic surface: 385.075  Hydrophilic surface: 127.138
 
 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:


MMs00418284
ASINEX-ZINC04969291