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PUBCHEM-ZINC03712991

 MMsINC code: MMs03054590
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.379 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: 0.154993  Sterimol/B1: 3.70081  Sterimol/B2: 4.86027  Sterimol/B3: 6.99446
  Sterimol/B4: 7.03011  Sterimol/L: 14.7184 
 
 Surface and Volume Properties
  Accessible surface: 666.446  Positive charged surface: 408.818  Negative charged surface: 257.629  Volume: 392.125
  Hydrophobic surface: 476.436  Hydrophilic surface: 190.01
 
 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:


MMs03054589
PUBCHEM-ZINC03712991