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PUBCHEM-ZINC05846816

 MMsINC code: MMs03414158
Type: Neutral
Formula: C19H20F2N2O3
SMILES:   Fc1c2N(C=C(C(O)=O)C(=O)c2cc(F)c1N1CC(CC1)CC)C1CC1
InChI:   InChI=1/C19H20F2N2O3/c1-2-10-5-6-22(8-10)17-14(20)7-12-16(15(17)21)23(11-3-4-11)9-13(18(12)24)19(25)26/h7,9-11H,2-6,8H2,1H3,(H,25,26)/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=164.22 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.376 g/mol  logS: -4.38316  SlogP: 3.3347  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0487771  Sterimol/B1: 2.98578  Sterimol/B2: 4.3011  Sterimol/B3: 4.99757
  Sterimol/B4: 5.43349  Sterimol/L: 17.1389 
 
 Surface and Volume Properties
  Accessible surface: 578.67  Positive charged surface: 381.023  Negative charged surface: 197.646  Volume: 325
  Hydrophobic surface: 374.323  Hydrophilic surface: 204.347
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03414159
PUBCHEM-ZINC05846816