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PUBCHEM-ZINC01845254

 MMsINC code: MMs02823689
Type: Neutral
Formula: C16H17N
SMILES:   NC1CC(C1)(c1ccccc1)c1ccccc1
InChI:   InChI=1/C16H17N/c17-15-11-16(12-15,13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10,15H,11-12,17H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.4135 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.319 g/mol  logS: -3.18067  SlogP: 3.0938  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.285523  Sterimol/B1: 3.54591  Sterimol/B2: 3.65876  Sterimol/B3: 3.70877
  Sterimol/B4: 6.01619  Sterimol/L: 11.7029 
 
 Surface and Volume Properties
  Accessible surface: 442.023  Positive charged surface: 208.695  Negative charged surface: 150.808  Volume: 240
  Hydrophobic surface: 394.298  Hydrophilic surface: 47.725
 
 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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Ions/Tautomers related molecules


MMs02823690
PUBCHEM-ZINC01845254