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CHEMBLOCK-ZINC04136438

 MMsINC code: MMs00543405
Type: Neutral
Formula: C18H18FN2+
SMILES:   Fc1ccc(cc1)\C=C\c1[nH+]c2c(n1C(C)C)cccc2
InChI:   InChI=1/C18H17FN2/c1-13(2)21-17-6-4-3-5-16(17)20-18(21)12-9-14-7-10-15(19)11-8-14/h3-13H,1-2H3/p+1/b12-9+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.3219 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.354 g/mol  logS: -4.7027  SlogP: 4.4413  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0427965  Sterimol/B1: 2.24249  Sterimol/B2: 2.57867  Sterimol/B3: 4.90206
  Sterimol/B4: 7.67434  Sterimol/L: 16.4443 
 
 Surface and Volume Properties
  Accessible surface: 534.559  Positive charged surface: 304.649  Negative charged surface: 229.911  Volume: 289.75
  Hydrophobic surface: 461.677  Hydrophilic surface: 72.882
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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


MMs00543406
CHEMBLOCK-ZINC04136438