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PUBCHEM-ZINC03725201

 MMsINC code: MMs03057718
Type: Neutral
Formula: C20H22ClF3N2O2
SMILES:   Clc1ccc(cc1C(N1CCNCC1)c1cc(OC)ccc1OC)C(F)(F)F
InChI:   InChI=1/C20H22ClF3N2O2/c1-27-14-4-6-18(28-2)16(12-14)19(26-9-7-25-8-10-26)15-11-13(20(22,23)24)3-5-17(15)21/h3-6,11-12,19,25H,7-10H2,1-2H3/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=149.642 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.855 g/mol  logS: -4.83161  SlogP: 4.7776  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.306443  Sterimol/B1: 3.21406  Sterimol/B2: 4.57549  Sterimol/B3: 6.38965
  Sterimol/B4: 7.88412  Sterimol/L: 14.4009 
 
 Surface and Volume Properties
  Accessible surface: 605.74  Positive charged surface: 399.315  Negative charged surface: 206.425  Volume: 355.5
  Hydrophobic surface: 464.902  Hydrophilic surface: 140.838
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03057719
PUBCHEM-ZINC03725201