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CHEMDIV-ZINC02930745

 MMsINC code: MMs00893541
Type: Neutral
Formula: C22H22FN3O3
SMILES:   Fc1ccc(cc1)-c1n(CC(=O)Nc2nccc(c2)C)c(C)c(c1)C(OCC)=O
InChI:   InChI=1/C22H22FN3O3/c1-4-29-22(28)18-12-19(16-5-7-17(23)8-6-16)26(15(18)3)13-21(27)25-20-11-14(2)9-10-24-20/h5-12H,4,13H2,1-3H3,(H,24,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.119 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.434 g/mol  logS: -4.95807  SlogP: 4.38784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0780374  Sterimol/B1: 2.95876  Sterimol/B2: 3.22651  Sterimol/B3: 5.49038
  Sterimol/B4: 9.49796  Sterimol/L: 19.008 
 
 Surface and Volume Properties
  Accessible surface: 692.347  Positive charged surface: 431.225  Negative charged surface: 261.123  Volume: 375.125
  Hydrophobic surface: 586.801  Hydrophilic surface: 105.546
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.