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OAKWOOD-ZINC04312891

 MMsINC code: MMs02553183
Type: Tautomer
Formula: C11H24N2+2
SMILES:   [NH3+]C1CC[NH+](CC1)C1CCCCC1
InChI:   InChI=1/C11H22N2/c12-10-6-8-13(9-7-10)11-4-2-1-3-5-11/h10-11H,1-9,12H2/p+2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.3633 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.327 g/mol  logS: -1.15453  SlogP: -0.3917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125645  Sterimol/B1: 2.75998  Sterimol/B2: 3.17712  Sterimol/B3: 3.57316
  Sterimol/B4: 3.65802  Sterimol/L: 13.0126 
 
 Surface and Volume Properties
  Accessible surface: 411.168  Positive charged surface: 371.362  Negative charged surface: 39.8061  Volume: 213.875
  Hydrophobic surface: 327.398  Hydrophilic surface: 83.77
 
 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:


MMs02553182
OAKWOOD-ZINC04312891