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CHEMBRIDGE-ZINC02498301

 MMsINC code: MMs00711729
Type: Tautomer
Formula: C15H34N2+2
SMILES:   [NH+](CC(CCC=C(C)C)C)(CC[NH+](C)C)CC
InChI:   InChI=1/C15H32N2/c1-7-17(12-11-16(5)6)13-15(4)10-8-9-14(2)3/h9,15H,7-8,10-13H2,1-6H3/p+2/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.2353 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.451 g/mol  logS: -2.24936  SlogP: 0.4182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122585  Sterimol/B1: 2.56685  Sterimol/B2: 3.84714  Sterimol/B3: 5.87597
  Sterimol/B4: 6.68805  Sterimol/L: 15.837 
 
 Surface and Volume Properties
  Accessible surface: 573.064  Positive charged surface: 476.755  Negative charged surface: 96.3091  Volume: 309
  Hydrophobic surface: 453.135  Hydrophilic surface: 119.929
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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:


MMs00711728
CHEMBRIDGE-ZINC02498301