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PUBCHEM-ZINC01713956

 MMsINC code: MMs02819161
Type: Neutral
Formula: C17H18N2
SMILES:   n1(cc(c2c1cccc2)CN(C)C)-c1ccccc1
InChI:   InChI=1/C17H18N2/c1-18(2)12-14-13-19(15-8-4-3-5-9-15)17-11-7-6-10-16(14)17/h3-11,13H,12H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.4681 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.345 g/mol  logS: -3.2641  SlogP: 3.9585  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0969575  Sterimol/B1: 2.44293  Sterimol/B2: 2.47089  Sterimol/B3: 4.68324
  Sterimol/B4: 7.80638  Sterimol/L: 14.1945 
 
 Surface and Volume Properties
  Accessible surface: 497.551  Positive charged surface: 335.206  Negative charged surface: 158.612  Volume: 270.375
  Hydrophobic surface: 484.636  Hydrophilic surface: 12.915
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs02819162
PUBCHEM-ZINC01713956