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ASINEX-ZINC04993047

 MMsINC code: MMs00425248
Type: Tautomer
Formula: C10H15N
SMILES:   N1C2CC(=CC1CC=CC2)C
InChI:   InChI=1/C10H15N/c1-8-6-9-4-2-3-5-10(7-8)11-9/h2-3,6,9-11H,4-5,7H2,1H3/t9-,10+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.4832 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 149.237 g/mol  logS: -0.64296  SlogP: 2.0132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.423471  Sterimol/B1: 3.73495  Sterimol/B2: 3.73721  Sterimol/B3: 3.79977
  Sterimol/B4: 4.08  Sterimol/L: 9.06183 
 
 Surface and Volume Properties
  Accessible surface: 335.294  Positive charged surface: 251.914  Negative charged surface: 83.3805  Volume: 165.25
  Hydrophobic surface: 279.009  Hydrophilic surface: 56.285
 
 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:


MMs00425247
ASINEX-ZINC04993047