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PUBCHEM-ZINC03741242

 MMsINC code: MMs03066800
Type: Neutral
Formula: C22H20F3N3O
SMILES:   FC(F)(F)Oc1cc2c([nH]c(-c3c4ncccc4ccc3)c2CCCCN)cc1
InChI:   InChI=1/C22H20F3N3O/c23-22(24,25)29-15-9-10-19-18(13-15)16(7-1-2-11-26)21(28-19)17-8-3-5-14-6-4-12-27-20(14)17/h3-6,8-10,12-13,28H,1-2,7,11,26H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.0894 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.416 g/mol  logS: -5.97776  SlogP: 5.98297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.172203  Sterimol/B1: 2.49137  Sterimol/B2: 2.91078  Sterimol/B3: 7.34267
  Sterimol/B4: 9.14207  Sterimol/L: 16.3076 
 
 Surface and Volume Properties
  Accessible surface: 650.011  Positive charged surface: 376.991  Negative charged surface: 264.083  Volume: 362.125
  Hydrophobic surface: 437.074  Hydrophilic surface: 212.937
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03066801
PUBCHEM-ZINC03741242