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CHEMBRIDGE-ZINC05005590

 MMsINC code: MMs00825092
Type: Ionized
Formula: C12H26N3O2+
SMILES:   O=C(NCCCCCCCC[NH+](C)C)\C=N/O
InChI:   InChI=1/C12H25N3O2/c1-15(2)10-8-6-4-3-5-7-9-13-12(16)11-14-17/h11,17H,3-10H2,1-2H3,(H,13,16)/p+1/b14-11-

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Potential Energy
Epot(MMFF94)=23.6297 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.359 g/mol  logS: -1.3219  SlogP: 0.0477  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0342778  Sterimol/B1: 2.17641  Sterimol/B2: 3.49917  Sterimol/B3: 3.53049
  Sterimol/B4: 4.85904  Sterimol/L: 19.2307 
 
 Surface and Volume Properties
  Accessible surface: 568.363  Positive charged surface: 482.825  Negative charged surface: 85.5386  Volume: 268.5
  Hydrophobic surface: 365.39  Hydrophilic surface: 202.973
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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:


MMs00825091
CHEMBRIDGE-ZINC05005590