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PUBCHEM-ZINC03692850

MMsINC code: MMs03044642

Type: Ionized
Formula: C21H26ClF3N2O+2
SMILES:   Clc1cc(C([NH+]2CCC[NH2+]CC2)c2cc(ccc2)C(F)(F)F)c(OCC)cc1
InChI:   InChI=1/C21H24ClF3N2O/c1-2-28-19-8-7-17(22)14-18(19)20(27-11-4-9-26-10-12-27)15-5-3-6-16(13-15)21(23,24)25/h3,5-8,13-14,20,26H,2,4,9-12H2,1H3/p+2/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=106.098 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.899 g/mol  logS: -5.26143  SlogP: 3.1059  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.336439  Sterimol/B1: 2.18042  Sterimol/B2: 3.22317  Sterimol/B3: 8.29707
  Sterimol/B4: 9.36722  Sterimol/L: 13.2753 
 
 Surface and Volume Properties
  Accessible surface: 650.161  Positive charged surface: 378.134  Negative charged surface: 272.028  Volume: 381.75
  Hydrophobic surface: 470.168  Hydrophilic surface: 179.993
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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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MMs03044641
PUBCHEM-ZINC03692850