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PUBCHEM-ZINC03690167

 MMsINC code: MMs03043457
Type: Neutral
Formula: C21H22ClF3N2O
SMILES:   Clc1ccc(cc1-c1[nH]c2c(cc(OC)cc2C)c1CCCCN)C(F)(F)F
InChI:   InChI=1/C21H22ClF3N2O/c1-12-9-14(28-2)11-16-15(5-3-4-8-26)20(27-19(12)16)17-10-13(21(23,24)25)6-7-18(17)22/h6-7,9-11,27H,3-5,8,26H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.2307 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.867 g/mol  logS: -6.20158  SlogP: 6.41699  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11641  Sterimol/B1: 2.8152  Sterimol/B2: 3.60978  Sterimol/B3: 5.92819
  Sterimol/B4: 10.1546  Sterimol/L: 15.6866 
 
 Surface and Volume Properties
  Accessible surface: 664.989  Positive charged surface: 384.135  Negative charged surface: 276.675  Volume: 368
  Hydrophobic surface: 469.361  Hydrophilic surface: 195.628
 
 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


MMs03043458
PUBCHEM-ZINC03690167