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CHEMBRIDGE-ZINC03002639

 MMsINC code: MMs00750812
Type: Tautomer
Formula: C15H34N2+2
SMILES:   [NH+](CCC[NH2+]CCC(CCC=C(C)C)C)(C)C
InChI:   InChI=1/C15H32N2/c1-14(2)8-6-9-15(3)10-12-16-11-7-13-17(4)5/h8,15-16H,6-7,9-13H2,1-5H3/p+2/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.824 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.451 g/mol  logS: -2.82164  SlogP: 0.857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.03232  Sterimol/B1: 1.969  Sterimol/B2: 3.30519  Sterimol/B3: 3.41699
  Sterimol/B4: 6.79514  Sterimol/L: 20.1817 
 
 Surface and Volume Properties
  Accessible surface: 599.782  Positive charged surface: 518.405  Negative charged surface: 81.3766  Volume: 306.5
  Hydrophobic surface: 481.8  Hydrophilic surface: 117.982
 
 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:


MMs00750811
CHEMBRIDGE-ZINC03002639