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CHEMBLOCK-ZINC04562568

 MMsINC code: MMs00557130
Type: Neutral
Formula: C20H20FN3O3
SMILES:   Fc1ccc(N2C(=O)C(N3CCN(CC3)c3ccccc3O)CC2=O)cc1
InChI:   InChI=1/C20H20FN3O3/c21-14-5-7-15(8-6-14)24-19(26)13-17(20(24)27)23-11-9-22(10-12-23)16-3-1-2-4-18(16)25/h1-8,17,25H,9-13H2/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=170.304 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.396 g/mol  logS: -3.60056  SlogP: 1.9854  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0566588  Sterimol/B1: 2.72874  Sterimol/B2: 2.9239  Sterimol/B3: 4.56746
  Sterimol/B4: 6.73948  Sterimol/L: 18.1428 
 
 Surface and Volume Properties
  Accessible surface: 609.461  Positive charged surface: 369.612  Negative charged surface: 239.85  Volume: 334.625
  Hydrophobic surface: 489.616  Hydrophilic surface: 119.845
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.