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PUBCHEM-ZINC05557619

 MMsINC code: MMs03306214
Type: Neutral
Formula: C16H18ClN
SMILES:   Clc1ccccc1Cc1ccccc1CN(C)C
InChI:   InChI=1/C16H18ClN/c1-18(2)12-15-9-4-3-7-13(15)11-14-8-5-6-10-16(14)17/h3-10H,11-12H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.0211 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.78 g/mol  logS: -3.79355  SlogP: 4.25877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15096  Sterimol/B1: 2.54703  Sterimol/B2: 4.02355  Sterimol/B3: 6.03171
  Sterimol/B4: 6.11531  Sterimol/L: 13.0404 
 
 Surface and Volume Properties
  Accessible surface: 486.602  Positive charged surface: 314.85  Negative charged surface: 171.752  Volume: 268.875
  Hydrophobic surface: 480.624  Hydrophilic surface: 5.978
 
 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


MMs03306215
PUBCHEM-ZINC05557619