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OAKWOOD-ZINC04312890

 MMsINC code: MMs02553181
Type: Tautomer
Formula: C10H22N2+2
SMILES:   [NH3+]C1CC[NH+](CC1)C1CCCC1
InChI:   InChI=1/C10H20N2/c11-9-5-7-12(8-6-9)10-3-1-2-4-10/h9-10H,1-8,11H2/p+2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.3325 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.3 g/mol  logS: -0.63931  SlogP: -0.7818  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0824958  Sterimol/B1: 2.65874  Sterimol/B2: 2.87003  Sterimol/B3: 3.0468
  Sterimol/B4: 4.39553  Sterimol/L: 11.996 
 
 Surface and Volume Properties
  Accessible surface: 394.346  Positive charged surface: 355.332  Negative charged surface: 39.0143  Volume: 199.25
  Hydrophobic surface: 312.098  Hydrophilic surface: 82.248
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  Chiral centers: 0
 
 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:


MMs02553180
OAKWOOD-ZINC04312890