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PUBCHEM-ZINC01348600

 MMsINC code: MMs02798413
Type: Neutral
Formula: C19H19F2N3O2
SMILES:   Fc1cc(F)ccc1NC(=O)N1C2CC(O)(CC1CC2)c1cccnc1
InChI:   InChI=1/C19H19F2N3O2/c20-13-3-6-17(16(21)8-13)23-18(25)24-14-4-5-15(24)10-19(26,9-14)12-2-1-7-22-11-12/h1-3,6-8,11,14-15,26H,4-5,9-10H2,(H,23,25)/t14-,15+,19+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.525 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.376 g/mol  logS: -3.32414  SlogP: 3.7178  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106357  Sterimol/B1: 3.26156  Sterimol/B2: 3.31822  Sterimol/B3: 3.94551
  Sterimol/B4: 7.22198  Sterimol/L: 16.7049 
 
 Surface and Volume Properties
  Accessible surface: 566.294  Positive charged surface: 346.757  Negative charged surface: 219.537  Volume: 318
  Hydrophobic surface: 499.987  Hydrophilic surface: 66.307
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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: no related molecules available.