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PUBCHEM-ZINC03710928

 MMsINC code: MMs03053988
Type: Neutral
Formula: C21H24ClF3N2O
SMILES:   Clc1ccc(cc1C(N1CCCNCC1)c1ccccc1OCC)C(F)(F)F
InChI:   InChI=1/C21H24ClF3N2O/c1-2-28-19-7-4-3-6-16(19)20(27-12-5-10-26-11-13-27)17-14-15(21(23,24)25)8-9-18(17)22/h3-4,6-9,14,20,26H,2,5,10-13H2,1H3/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.246 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.883 g/mol  logS: -5.31021  SlogP: 5.5492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.628903  Sterimol/B1: 2.54022  Sterimol/B2: 4.35828  Sterimol/B3: 7.54757
  Sterimol/B4: 8.19814  Sterimol/L: 12.0821 
 
 Surface and Volume Properties
  Accessible surface: 571.928  Positive charged surface: 321.719  Negative charged surface: 250.209  Volume: 371.125
  Hydrophobic surface: 453.316  Hydrophilic surface: 118.612
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03053989
PUBCHEM-ZINC03710928