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PUBCHEM-ZINC03668447

 MMsINC code: MMs03037376
Type: Ionized
Formula: C10H22N2+2
SMILES:   [NH3+]C1CC[NH+](C1)C1CCCCC1
InChI:   InChI=1/C10H20N2/c11-9-6-7-12(8-9)10-4-2-1-3-5-10/h9-10H,1-8,11H2/p+2/t9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.6851 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.3 g/mol  logS: -0.95276  SlogP: -0.7818  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0837055  Sterimol/B1: 2.64544  Sterimol/B2: 3.24752  Sterimol/B3: 3.59473
  Sterimol/B4: 4.01141  Sterimol/L: 12.4886 
 
 Surface and Volume Properties
  Accessible surface: 398.104  Positive charged surface: 361.363  Negative charged surface: 36.7406  Volume: 198.25
  Hydrophobic surface: 311.564  Hydrophilic surface: 86.54
 
 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:


MMs03037375
PUBCHEM-ZINC03668447