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PUBCHEM-ZINC03725113

 MMsINC code: MMs03057680
Type: Neutral
Formula: C20H22ClF3N2O2
SMILES:   Clc1ccc(cc1C(N1CCNCC1)c1ccc(OC)cc1OC)C(F)(F)F
InChI:   InChI=1/C20H22ClF3N2O2/c1-27-14-4-5-15(18(12-14)28-2)19(26-9-7-25-8-10-26)16-11-13(20(22,23)24)3-6-17(16)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)=135.115 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: 0.310169  Sterimol/B1: 4.93376  Sterimol/B2: 5.30891  Sterimol/B3: 5.37795
  Sterimol/B4: 6.57753  Sterimol/L: 14.6212 
 
 Surface and Volume Properties
  Accessible surface: 597.415  Positive charged surface: 378.663  Negative charged surface: 218.752  Volume: 361.125
  Hydrophobic surface: 465.23  Hydrophilic surface: 132.185
 
 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


MMs03057681
PUBCHEM-ZINC03725113