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IFLAB-ZINC01914205

 MMsINC code: MMs01988066
Type: Neutral
Formula: C22H21FN2O3
SMILES:   Fc1ccc(cc1)\C=C\C(=O)NC(Cc1c2c([nH]c1)cccc2)C(OCC)=O
InChI:   InChI=1/C22H21FN2O3/c1-2-28-22(27)20(13-16-14-24-19-6-4-3-5-18(16)19)25-21(26)12-9-15-7-10-17(23)11-8-15/h3-12,14,20,24H,2,13H2,1H3,(H,25,26)/b12-9+/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.9344 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.419 g/mol  logS: -5.18646  SlogP: 3.61077  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102047  Sterimol/B1: 2.56115  Sterimol/B2: 3.75134  Sterimol/B3: 4.4603
  Sterimol/B4: 11.6028  Sterimol/L: 16.9493 
 
 Surface and Volume Properties
  Accessible surface: 681.538  Positive charged surface: 382.224  Negative charged surface: 295.132  Volume: 364.5
  Hydrophobic surface: 554.966  Hydrophilic surface: 126.572
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.