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PUBCHEM-ZINC05679103

 MMsINC code: MMs03345203
Type: Neutral
Formula: C15H17N
SMILES:   NCc1cc(ccc1)-c1ccccc1CC
InChI:   InChI=1/C15H17N/c1-2-13-7-3-4-9-15(13)14-8-5-6-12(10-14)11-16/h3-10H,2,11,16H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.3686 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: 0.151635  Sterimol/B1: 2.23924  Sterimol/B2: 2.56075  Sterimol/B3: 5.33012
  Sterimol/B4: 7.04497  Sterimol/L: 12.5617 
 
 Surface and Volume Properties
  Accessible surface: 450.501  Positive charged surface: 294.244  Negative charged surface: 153.757  Volume: 232.75
  Hydrophobic surface: 355.831  Hydrophilic surface: 94.67
 
 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


MMs03345204
PUBCHEM-ZINC05679103