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PUBCHEM-ZINC05679076

 MMsINC code: MMs03345189
Type: Neutral
Formula: C15H17N
SMILES:   NCc1ccc(cc1)-c1ccccc1CC
InChI:   InChI=1/C15H17N/c1-2-13-5-3-4-6-15(13)14-9-7-12(11-16)8-10-14/h3-10H,2,11,16H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.7039 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.308 g/mol  logS: -4.46532  SlogP: 3.64107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.097992  Sterimol/B1: 2.26953  Sterimol/B2: 2.53722  Sterimol/B3: 4.52138
  Sterimol/B4: 6.9901  Sterimol/L: 13.9648 
 
 Surface and Volume Properties
  Accessible surface: 451.846  Positive charged surface: 295.929  Negative charged surface: 153.027  Volume: 234
  Hydrophobic surface: 357.546  Hydrophilic surface: 94.3
 
 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


MMs03345190
PUBCHEM-ZINC05679076