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CHEMDIV-ZINC04678426

 MMsINC code: MMs00941716
Type: Neutral
Formula: C18H19FN3+
SMILES:   Fc1ccc(cc1)-c1n(C)c([nH+]c1)NCc1ccc(cc1)C
InChI:   InChI=1/C18H18FN3/c1-13-3-5-14(6-4-13)11-20-18-21-12-17(22(18)2)15-7-9-16(19)10-8-15/h3-10,12H,11H2,1-2H3,(H,20,21)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.4957 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.369 g/mol  logS: -5.1889  SlogP: 4.19142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0513135  Sterimol/B1: 2.88557  Sterimol/B2: 3.27079  Sterimol/B3: 4.11473
  Sterimol/B4: 5.17608  Sterimol/L: 18.7574 
 
 Surface and Volume Properties
  Accessible surface: 571.568  Positive charged surface: 384.034  Negative charged surface: 187.533  Volume: 299.5
  Hydrophobic surface: 488.22  Hydrophilic surface: 83.348
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 3
  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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Ions/Tautomers related molecules


MMs00941717
CHEMDIV-ZINC04678426