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PUBCHEM-ZINC03712990

 MMsINC code: MMs03054588
Type: Ionized
Formula: C22H28ClF3N2+2
SMILES:   Clc1ccc(cc1C(F)(F)F)C([NH+]1CCC[NH2+]CC1)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/p+2/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.668 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.927 g/mol  logS: -6.3882  SlogP: 3.8306  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148725  Sterimol/B1: 3.82851  Sterimol/B2: 4.75176  Sterimol/B3: 5.30213
  Sterimol/B4: 8.78365  Sterimol/L: 14.5024 
 
 Surface and Volume Properties
  Accessible surface: 667.582  Positive charged surface: 410.93  Negative charged surface: 256.652  Volume: 394.625
  Hydrophobic surface: 476.331  Hydrophilic surface: 191.251
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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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Parent related molecule:


MMs03054587
PUBCHEM-ZINC03712990