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ASINEX-ZINC00068058

 MMsINC code: MMs00068467
Type: Neutral
Formula: C12H24N2
SMILES:   N1CCCCC1CCN1CCCCC1
InChI:   InChI=1/C12H24N2/c1-4-9-14(10-5-1)11-7-12-6-2-3-8-13-12/h12-13H,1-11H2/t12-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=3.56649 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.338 g/mol  logS: -0.96544  SlogP: 2.0045  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0908561  Sterimol/B1: 3.05924  Sterimol/B2: 3.29001  Sterimol/B3: 3.7629
  Sterimol/B4: 3.82627  Sterimol/L: 14.1119 
 
 Surface and Volume Properties
  Accessible surface: 446.04  Positive charged surface: 392.708  Negative charged surface: 53.3317  Volume: 225.5
  Hydrophobic surface: 429.728  Hydrophilic surface: 16.312
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs00068468
ASINEX-ZINC00068058