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ASINEX-ZINC04993058

 MMsINC code: MMs00425262
Type: Tautomer
Formula: C8H13N
SMILES:   N1C2CCC1CC=CC2
InChI:   InChI=1/C8H13N/c1-2-4-8-6-5-7(3-1)9-8/h1-2,7-9H,3-6H2/t7-,8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.0571 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 123.199 g/mol  logS: -0.32836  SlogP: 1.457  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.658152  Sterimol/B1: 2.14614  Sterimol/B2: 2.77731  Sterimol/B3: 4.27974
  Sterimol/B4: 4.58922  Sterimol/L: 7.83497 
 
 Surface and Volume Properties
  Accessible surface: 298.16  Positive charged surface: 231.065  Negative charged surface: 67.0943  Volume: 136.5
  Hydrophobic surface: 247.574  Hydrophilic surface: 50.586
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs00425261
ASINEX-ZINC04993058