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PUBCHEM-ZINC03724741

 MMsINC code: MMs03057571
Type: Ionized
Formula: C18H18Cl2F3N2+
SMILES:   Clc1c(cccc1Cl)C([NH+]1CCNCC1)c1ccc(cc1)C(F)(F)F
InChI:   InChI=1/C18H17Cl2F3N2/c19-15-3-1-2-14(16(15)20)17(25-10-8-24-9-11-25)12-4-6-13(7-5-12)18(21,22)23/h1-7,17,24H,8-11H2/p+1/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.464 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.256 g/mol  logS: -5.44075  SlogP: 3.9967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.202461  Sterimol/B1: 2.48453  Sterimol/B2: 4.25666  Sterimol/B3: 6.20973
  Sterimol/B4: 9.04756  Sterimol/L: 13.6265 
 
 Surface and Volume Properties
  Accessible surface: 583.568  Positive charged surface: 285.122  Negative charged surface: 298.446  Volume: 334
  Hydrophobic surface: 437.916  Hydrophilic surface: 145.652
 
 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:


MMs03057570
PUBCHEM-ZINC03724741