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COMGENEX-ZINC06690373

 MMsINC code: MMs01185725
Type: Neutral
Formula: C22H22FN3O3
SMILES:   Fc1ccccc1CC(=O)NC(C)c1nc2cc(ccc2n1CC1CC1)C(O)=O
InChI:   InChI=1/C22H22FN3O3/c1-13(24-20(27)11-15-4-2-3-5-17(15)23)21-25-18-10-16(22(28)29)8-9-19(18)26(21)12-14-6-7-14/h2-5,8-10,13-14H,6-7,11-12H2,1H3,(H,24,27)(H,28,29)/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.2704 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.434 g/mol  logS: -4.72621  SlogP: 4.06537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0855769  Sterimol/B1: 2.16734  Sterimol/B2: 4.46523  Sterimol/B3: 6.35642
  Sterimol/B4: 7.04538  Sterimol/L: 19.375 
 
 Surface and Volume Properties
  Accessible surface: 684.865  Positive charged surface: 404.657  Negative charged surface: 280.208  Volume: 373.375
  Hydrophobic surface: 483.853  Hydrophilic surface: 201.012
 
 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


MMs01185726
COMGENEX-ZINC06690373