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PUBCHEM-ZINC06268549

 MMsINC code: MMs03649364
Type: Ionized
Formula: C18H20ClF3N3+
SMILES:   Clc1ccc(cc1C(F)(F)F)C([NH+]1CCNCC1)c1ncccc1C
InChI:   InChI=1/C18H19ClF3N3/c1-12-3-2-6-24-16(12)17(25-9-7-23-8-10-25)13-4-5-15(19)14(11-13)18(20,21)22/h2-6,11,17,23H,7-10H2,1H3/p+1/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.0674 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.826 g/mol  logS: -3.76171  SlogP: 3.04672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.268083  Sterimol/B1: 2.30422  Sterimol/B2: 3.51045  Sterimol/B3: 6.32667
  Sterimol/B4: 8.58297  Sterimol/L: 12.945 
 
 Surface and Volume Properties
  Accessible surface: 571.154  Positive charged surface: 332.686  Negative charged surface: 238.467  Volume: 331.25
  Hydrophobic surface: 436.284  Hydrophilic surface: 134.87
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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:


MMs03649363
PUBCHEM-ZINC06268549