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MAYBRIDGE-ZINC01033277

 MMsINC code: MMs02150186
Type: Neutral
Formula: C22H23FN4O2
SMILES:   Fc1ccc(N2CCN(CC2)C(=O)c2cnn(c2C)-c2ccc(OC)cc2)cc1
InChI:   InChI=1/C22H23FN4O2/c1-16-21(15-24-27(16)19-7-9-20(29-2)10-8-19)22(28)26-13-11-25(12-14-26)18-5-3-17(23)4-6-18/h3-10,15H,11-14H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=180.317 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.45 g/mol  logS: -4.10827  SlogP: 3.29082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0590657  Sterimol/B1: 2.71561  Sterimol/B2: 3.07563  Sterimol/B3: 5.70158
  Sterimol/B4: 6.92709  Sterimol/L: 20.2823 
 
 Surface and Volume Properties
  Accessible surface: 655.492  Positive charged surface: 425.64  Negative charged surface: 229.853  Volume: 374.875
  Hydrophobic surface: 588.931  Hydrophilic surface: 66.561
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.