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PUBCHEM-ZINC00279080

 MMsINC code: MMs02649558
Type: Ionized
Formula: C17H18Cl2FN2+
SMILES:   Clc1cccc(Cl)c1C[NH+]1CCN(CC1)c1ccccc1F
InChI:   InChI=1/C17H17Cl2FN2/c18-14-4-3-5-15(19)13(14)12-21-8-10-22(11-9-21)17-7-2-1-6-16(17)20/h1-7H,8-12H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.3027 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.249 g/mol  logS: -4.86609  SlogP: 3.304  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0732874  Sterimol/B1: 3.15444  Sterimol/B2: 4.15448  Sterimol/B3: 4.31166
  Sterimol/B4: 4.77413  Sterimol/L: 16.3429 
 
 Surface and Volume Properties
  Accessible surface: 548.713  Positive charged surface: 300.264  Negative charged surface: 248.449  Volume: 313.125
  Hydrophobic surface: 521.888  Hydrophilic surface: 26.825
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs02649557
PUBCHEM-ZINC00279080