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PUBCHEM-ZINC06487172

 MMsINC code: MMs03761979
Type: Neutral
Formula: C16H23N
SMILES:   N1(CCC(=CC1)C(CCc1ccccc1)C)C
InChI:   InChI=1/C16H23N/c1-14(16-10-12-17(2)13-11-16)8-9-15-6-4-3-5-7-15/h3-7,10,14H,8-9,11-13H2,1-2H3/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.3637 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.367 g/mol  logS: -3.40323  SlogP: 3.51717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119567  Sterimol/B1: 2.12853  Sterimol/B2: 3.58071  Sterimol/B3: 3.99424
  Sterimol/B4: 6.38179  Sterimol/L: 15.0985 
 
 Surface and Volume Properties
  Accessible surface: 502.163  Positive charged surface: 371.347  Negative charged surface: 130.815  Volume: 263.125
  Hydrophobic surface: 460.737  Hydrophilic surface: 41.426
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03761980
PUBCHEM-ZINC06487172