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MAYBRIDGE-ZINC01035213

 MMsINC code: MMs02151211
Type: Neutral
Formula: C22H20FN3O2
SMILES:   Fc1ccc(cc1)CN1CC(CC1=O)C(=O)Nc1cc2c(nc(cc2)C)cc1
InChI:   InChI=1/C22H20FN3O2/c1-14-2-5-16-10-19(8-9-20(16)24-14)25-22(28)17-11-21(27)26(13-17)12-15-3-6-18(23)7-4-15/h2-10,17H,11-13H2,1H3,(H,25,28)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.2897 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.419 g/mol  logS: -4.4056  SlogP: 3.93592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0346291  Sterimol/B1: 3.63597  Sterimol/B2: 3.81646  Sterimol/B3: 4.04
  Sterimol/B4: 5.47328  Sterimol/L: 19.9638 
 
 Surface and Volume Properties
  Accessible surface: 654.059  Positive charged surface: 385.036  Negative charged surface: 263.057  Volume: 354.625
  Hydrophobic surface: 556  Hydrophilic surface: 98.059
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.