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PUBCHEM-ZINC03741188

 MMsINC code: MMs03066778
Type: Neutral
Formula: C19H18ClF3N2O
SMILES:   Clc1cc(ccc1)-c1[nH]c2c(cc(OC(F)(F)F)cc2)c1CCCCN
InChI:   InChI=1/C19H18ClF3N2O/c20-13-5-3-4-12(10-13)18-15(6-1-2-9-24)16-11-14(26-19(21,22)23)7-8-17(16)25-18/h3-5,7-8,10-11,25H,1-2,6,9,24H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.8 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.813 g/mol  logS: -6.12351  SlogP: 6.08817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0867536  Sterimol/B1: 2.36386  Sterimol/B2: 3.72145  Sterimol/B3: 5.64595
  Sterimol/B4: 8.94738  Sterimol/L: 15.2984 
 
 Surface and Volume Properties
  Accessible surface: 615.174  Positive charged surface: 308.334  Negative charged surface: 301.896  Volume: 334.25
  Hydrophobic surface: 410.512  Hydrophilic surface: 204.662
 
 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


MMs03066779
PUBCHEM-ZINC03741188