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NCID-ZINC01662169

 MMsINC code: MMs02299015
Type: Tautomer
Formula: C12H17N
SMILES:   N1CCC(CC1C)c1ccccc1
InChI:   InChI=1/C12H17N/c1-10-9-12(7-8-13-10)11-5-3-2-4-6-11/h2-6,10,12-13H,7-9H2,1H3/t10-,12+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.5636 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.275 g/mol  logS: -1.941  SlogP: 2.5421  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.167584  Sterimol/B1: 2.31665  Sterimol/B2: 3.1026  Sterimol/B3: 3.97092
  Sterimol/B4: 4.7782  Sterimol/L: 11.9983 
 
 Surface and Volume Properties
  Accessible surface: 390.79  Positive charged surface: 273.519  Negative charged surface: 117.271  Volume: 196.625
  Hydrophobic surface: 345.098  Hydrophilic surface: 45.692
 
 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:


MMs02299014
NCID-ZINC01662169