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PUBCHEM-ZINC03620179

 MMsINC code: MMs03023989
Type: Neutral
Formula: C18H18F3N3O
SMILES:   FC(F)(F)c1cc(-n2nc(OCCN(C)C)c3c2cccc3)ccc1
InChI:   InChI=1/C18H18F3N3O/c1-23(2)10-11-25-17-15-8-3-4-9-16(15)24(22-17)14-7-5-6-13(12-14)18(19,20)21/h3-9,12H,10-11H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.27 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.356 g/mol  logS: -4.70155  SlogP: 4.2962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0623241  Sterimol/B1: 2.29964  Sterimol/B2: 4.20394  Sterimol/B3: 5.21996
  Sterimol/B4: 8.3205  Sterimol/L: 15.653 
 
 Surface and Volume Properties
  Accessible surface: 611.807  Positive charged surface: 351.949  Negative charged surface: 253.593  Volume: 315.5
  Hydrophobic surface: 485.784  Hydrophilic surface: 126.023
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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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Ions/Tautomers related molecules


MMs03023990
PUBCHEM-ZINC03620179