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CHEMDIV-ZINC03866653

 MMsINC code: MMs00916983
Type: Tautomer
Formula: C12H22N2
SMILES:   N=1CCCCCC=1NC1CCCCC1
InChI:   InChI=1/C12H22N2/c1-3-7-11(8-4-1)14-12-9-5-2-6-10-13-12/h11H,1-10H2,(H,13,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.0491 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.322 g/mol  logS: -1.96509  SlogP: 2.8812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115252  Sterimol/B1: 2.81776  Sterimol/B2: 3.13289  Sterimol/B3: 3.96502
  Sterimol/B4: 4.55108  Sterimol/L: 12.5518 
 
 Surface and Volume Properties
  Accessible surface: 428.205  Positive charged surface: 353.52  Negative charged surface: 74.6855  Volume: 217.75
  Hydrophobic surface: 406.165  Hydrophilic surface: 22.04
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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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Parent related molecule:


MMs00916982
CHEMDIV-ZINC03866653