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CHEMBRIDGE-ZINC02489870

 MMsINC code: MMs00710722
Type: Ionized
Formula: C14H31N2+
SMILES:   [NH+](CC(CCC=C(C)C)C)(CCN(C)C)C
InChI:   InChI=1/C14H30N2/c1-13(2)8-7-9-14(3)12-16(6)11-10-15(4)5/h8,14H,7,9-12H2,1-6H3/p+1/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.8523 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.416 g/mol  logS: -1.94654  SlogP: 1.4452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0653683  Sterimol/B1: 2.11786  Sterimol/B2: 3.29248  Sterimol/B3: 4.05102
  Sterimol/B4: 6.22671  Sterimol/L: 17.8352 
 
 Surface and Volume Properties
  Accessible surface: 556.792  Positive charged surface: 477.209  Negative charged surface: 79.5833  Volume: 283.75
  Hydrophobic surface: 497.001  Hydrophilic surface: 59.791
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs00710720
CHEMBRIDGE-ZINC02489870