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OAKWOOD-ZINC04312827

 MMsINC code: MMs02553105
Type: Neutral
Formula: C10H20N2
SMILES:   N1CCC(NC2CCCC2)CC1
InChI:   InChI=1/C10H20N2/c1-2-4-9(3-1)12-10-5-7-11-8-6-10/h9-12H,1-8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.02985 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.284 g/mol  logS: -0.63272  SlogP: 1.2706  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0922964  Sterimol/B1: 2.73523  Sterimol/B2: 2.90698  Sterimol/B3: 3.10042
  Sterimol/B4: 4.86409  Sterimol/L: 11.7999 
 
 Surface and Volume Properties
  Accessible surface: 392.735  Positive charged surface: 332.367  Negative charged surface: 60.3678  Volume: 192.125
  Hydrophobic surface: 352.646  Hydrophilic surface: 40.089
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs02553106
OAKWOOD-ZINC04312827