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PUBCHEM-ZINC03787364

 MMsINC code: MMs03076180
Type: Neutral
Formula: C18H21F2N3O3
SMILES:   Fc1cc2c(N(C=C(C(O)=O)C2=O)C(CF)(C)C)cc1N1CC(N)CC1
InChI:   InChI=1/C18H21F2N3O3/c1-18(2,9-19)23-8-12(17(25)26)16(24)11-5-13(20)15(6-14(11)23)22-4-3-10(21)7-22/h5-6,8,10H,3-4,7,9,21H2,1-2H3,(H,25,26)/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=217.1 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.38 g/mol  logS: -3.28651  SlogP: 2.0824  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0939863  Sterimol/B1: 2.49698  Sterimol/B2: 3.77571  Sterimol/B3: 3.83967
  Sterimol/B4: 8.32913  Sterimol/L: 15.8142 
 
 Surface and Volume Properties
  Accessible surface: 558.633  Positive charged surface: 356.361  Negative charged surface: 202.272  Volume: 320.375
  Hydrophobic surface: 297.254  Hydrophilic surface: 261.379
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: no related molecules available.