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MAYBRIDGE-ZINC01036367

 MMsINC code: MMs02151730
Type: Neutral
Formula: C21H20FN3O2
SMILES:   Fc1cc2CCC(N(c2cc1)C(=O)Nc1c(noc1C)-c1ccccc1)C
InChI:   InChI=1/C21H20FN3O2/c1-13-8-9-16-12-17(22)10-11-18(16)25(13)21(26)23-19-14(2)27-24-20(19)15-6-4-3-5-7-15/h3-7,10-13H,8-9H2,1-2H3,(H,23,26)/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=170.978 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.408 g/mol  logS: -5.50881  SlogP: 5.16229  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.183822  Sterimol/B1: 2.13725  Sterimol/B2: 2.46514  Sterimol/B3: 5.43038
  Sterimol/B4: 9.90839  Sterimol/L: 13.8691 
 
 Surface and Volume Properties
  Accessible surface: 574.452  Positive charged surface: 323.742  Negative charged surface: 250.71  Volume: 339.875
  Hydrophobic surface: 514.495  Hydrophilic surface: 59.957
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.