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PUBCHEM-ZINC05842219

 MMsINC code: MMs03411398
Type: Ionized
Formula: C10H22N2+2
SMILES:   [NH2+]1CCCCC1C1[NH2+]CCCC1
InChI:   InChI=1/C10H20N2/c1-3-7-11-9(5-1)10-6-2-4-8-12-10/h9-12H,1-8H2/p+2/t9-,10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.0942 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.3 g/mol  logS: -0.58394  SlogP: -0.7818  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0901503  Sterimol/B1: 2.41081  Sterimol/B2: 2.6145  Sterimol/B3: 3.05998
  Sterimol/B4: 4.90872  Sterimol/L: 12.3677 
 
 Surface and Volume Properties
  Accessible surface: 389.756  Positive charged surface: 354.95  Negative charged surface: 34.8065  Volume: 198.625
  Hydrophobic surface: 327.574  Hydrophilic surface: 62.182
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  Chiral centers: 2
 
 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:


MMs03411397
PUBCHEM-ZINC05842219