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PUBCHEM-ZINC05752259

 MMsINC code: MMs03371499
Type: Neutral
Formula: C17H18ClN
SMILES:   Clc1cc2c(CN(C)C(C)C2c2ccccc2)cc1
InChI:   InChI=1/C17H18ClN/c1-12-17(13-6-4-3-5-7-13)16-10-15(18)9-8-14(16)11-19(12)2/h3-10,12,17H,11H2,1-2H3/t12-,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.0085 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.791 g/mol  logS: -4.14416  SlogP: 4.5722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.17265  Sterimol/B1: 2.25886  Sterimol/B2: 3.16224  Sterimol/B3: 4.57693
  Sterimol/B4: 9.6709  Sterimol/L: 12.0264 
 
 Surface and Volume Properties
  Accessible surface: 487.951  Positive charged surface: 287.114  Negative charged surface: 200.837  Volume: 273.25
  Hydrophobic surface: 463.844  Hydrophilic surface: 24.107
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03371500
PUBCHEM-ZINC05752259