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PUBCHEM-ZINC03712991

 MMsINC code: MMs03054589
Type: Neutral
Formula: C22H26ClF3N2
SMILES:   Clc1ccc(cc1C(F)(F)F)C(N1CCCNCC1)c1ccc(cc1)C(C)C
InChI:   InChI=1/C22H26ClF3N2/c1-15(2)16-4-6-17(7-5-16)21(28-12-3-10-27-11-13-28)18-8-9-20(23)19(14-18)22(24,25)26/h4-9,14-15,21,27H,3,10-13H2,1-2H3/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.985 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.911 g/mol  logS: -6.43698  SlogP: 6.2739  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164768  Sterimol/B1: 3.36463  Sterimol/B2: 5.17546  Sterimol/B3: 5.65015
  Sterimol/B4: 8.1194  Sterimol/L: 14.1105 
 
 Surface and Volume Properties
  Accessible surface: 646.913  Positive charged surface: 383.826  Negative charged surface: 263.087  Volume: 384.25
  Hydrophobic surface: 482.821  Hydrophilic surface: 164.092
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs03054590
PUBCHEM-ZINC03712991