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PUBCHEM-ZINC06079434

 MMsINC code: MMs03531997
Type: Ionized
Formula: C19H23ClF3N3+2
SMILES:   Clc1ccc(cc1C([NH+]1CCC[NH2+]CC1)c1ncc(cc1)C)C(F)(F)F
InChI:   InChI=1/C19H21ClF3N3/c1-13-3-6-17(25-12-13)18(26-9-2-7-24-8-10-26)15-11-14(19(21,22)23)4-5-16(15)20/h3-6,11-12,18,24H,2,7-10H2,1H3/p+2/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.009 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.861 g/mol  logS: -3.93909  SlogP: 2.41062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.279536  Sterimol/B1: 2.41444  Sterimol/B2: 3.93618  Sterimol/B3: 5.96322
  Sterimol/B4: 10.63  Sterimol/L: 12.4731 
 
 Surface and Volume Properties
  Accessible surface: 606.926  Positive charged surface: 358.559  Negative charged surface: 248.367  Volume: 351.5
  Hydrophobic surface: 445.119  Hydrophilic surface: 161.807
 
 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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Parent related molecule:


MMs03531996
PUBCHEM-ZINC06079434