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PUBCHEM-ZINC03687376

 MMsINC code: MMs03042008
Type: Neutral
Formula: C21H22ClF3N2O
SMILES:   Clc1ccc(cc1-c1[nH]c2c(cc(OCC)cc2)c1CCCCN)C(F)(F)F
InChI:   InChI=1/C21H22ClF3N2O/c1-2-28-14-7-9-19-16(12-14)15(5-3-4-10-26)20(27-19)17-11-13(21(23,24)25)6-8-18(17)22/h6-9,11-12,27H,2-5,10,26H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.8666 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.867 g/mol  logS: -6.36832  SlogP: 6.49867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0921486  Sterimol/B1: 4.22574  Sterimol/B2: 5.2906  Sterimol/B3: 5.4292
  Sterimol/B4: 7.31998  Sterimol/L: 17.7447 
 
 Surface and Volume Properties
  Accessible surface: 671.583  Positive charged surface: 378.575  Negative charged surface: 289.275  Volume: 369
  Hydrophobic surface: 451.63  Hydrophilic surface: 219.953
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03042009
PUBCHEM-ZINC03687376