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ASINEX-ZINC04993042

 MMsINC code: MMs00425245
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+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.5453 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: 0.483518  Sterimol/B1: 3.66913  Sterimol/B2: 3.67311  Sterimol/B3: 4.10356
  Sterimol/B4: 4.12125  Sterimol/L: 9.0969 
 
 Surface and Volume Properties
  Accessible surface: 336.967  Positive charged surface: 256.315  Negative charged surface: 80.6515  Volume: 165.125
  Hydrophobic surface: 279.897  Hydrophilic surface: 57.07
 
 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:


MMs00425244
ASINEX-ZINC04993042