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IBS-ZINC02116947

 MMsINC code: MMs01788999
Type: Neutral
Formula: C23H20FN3O2
SMILES:   Fc1ccc(cc1)-c1nc(cc2c1[nH]c1c2cccc1)C(=O)NCC1OCCC1
InChI:   InChI=1/C23H20FN3O2/c24-15-9-7-14(8-10-15)21-22-18(17-5-1-2-6-19(17)26-22)12-20(27-21)23(28)25-13-16-4-3-11-29-16/h1-2,5-10,12,16,26H,3-4,11,13H2,(H,25,28)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.3978 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.43 g/mol  logS: -5.94755  SlogP: 4.431  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.027861  Sterimol/B1: 2.46895  Sterimol/B2: 3.09353  Sterimol/B3: 3.467
  Sterimol/B4: 11.1295  Sterimol/L: 18.5707 
 
 Surface and Volume Properties
  Accessible surface: 667.008  Positive charged surface: 386.908  Negative charged surface: 264.617  Volume: 365
  Hydrophobic surface: 592.55  Hydrophilic surface: 74.458
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.