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CHEMDIV-ZINC04678426

 MMsINC code: MMs00941717
Type: Tautomer
Formula: C18H18FN3
SMILES:   Fc1ccc(cc1)-c1n(C)c(nc1)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)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.8364 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.361 g/mol  logS: -5.21329  SlogP: 4.77232  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0358993  Sterimol/B1: 3.19575  Sterimol/B2: 3.47156  Sterimol/B3: 3.88394
  Sterimol/B4: 5.26332  Sterimol/L: 18.8143 
 
 Surface and Volume Properties
  Accessible surface: 564.665  Positive charged surface: 354.092  Negative charged surface: 210.572  Volume: 293.875
  Hydrophobic surface: 522.627  Hydrophilic surface: 42.038
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  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:


MMs00941716
CHEMDIV-ZINC04678426