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PUBCHEM-ZINC03691521

 MMsINC code: MMs03044181
Type: Ionized
Formula: C20H25ClF3N4+
SMILES:   Clc1ccc(cc1-n1nc(c2CCCCNc12)C1[NH+](CCCC1)C)C(F)(F)F
InChI:   InChI=1/C20H24ClF3N4/c1-27-11-5-3-7-16(27)18-14-6-2-4-10-25-19(14)28(26-18)17-12-13(20(22,23)24)8-9-15(17)21/h8-9,12,16,25H,2-7,10-11H2,1H3/p+1/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.9758 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.895 g/mol  logS: -4.77889  SlogP: 4.43937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138634  Sterimol/B1: 2.05912  Sterimol/B2: 4.83393  Sterimol/B3: 6.37753
  Sterimol/B4: 7.38436  Sterimol/L: 15.4004 
 
 Surface and Volume Properties
  Accessible surface: 629.073  Positive charged surface: 394.567  Negative charged surface: 234.506  Volume: 369.75
  Hydrophobic surface: 481.888  Hydrophilic surface: 147.185
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs03044180
PUBCHEM-ZINC03691521