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PUBCHEM-ZINC06495001

 MMsINC code: MMs03767646
Type: Ionized
Formula: C12H26N2+2
SMILES:   [NH2+]1C(CCCC1C)CC1[NH2+]CCCC1
InChI:   InChI=1/C12H24N2/c1-10-5-4-7-12(14-10)9-11-6-2-3-8-13-11/h10-14H,2-9H2,1H3/p+2/t10-,11-,12+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.3152 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.354 g/mol  logS: -1.11292  SlogP: -0.0032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145128  Sterimol/B1: 2.4343  Sterimol/B2: 2.63978  Sterimol/B3: 4.84774
  Sterimol/B4: 5.17769  Sterimol/L: 12.9695 
 
 Surface and Volume Properties
  Accessible surface: 447.017  Positive charged surface: 388.249  Negative charged surface: 58.7679  Volume: 233.125
  Hydrophobic surface: 371.699  Hydrophilic surface: 75.318
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  Chiral centers: 3
 
 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:


MMs03767645
PUBCHEM-ZINC06495001