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IBS-ZINC06754787

 MMsINC code: MMs01967492
Type: Neutral
Formula: C24H20FN3O3
SMILES:   Fc1ccc(cc1)-c1nc(cc2c1[nH]c1c2cccc1)C(=O)N1CCCC1C(OC)=O
InChI:   InChI=1/C24H20FN3O3/c1-31-24(30)20-7-4-12-28(20)23(29)19-13-17-16-5-2-3-6-18(16)26-22(17)21(27-19)14-8-10-15(25)11-9-14/h2-3,5-6,8-11,13,20,26H,4,7,12H2,1H3/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.713 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.44 g/mol  logS: -6.10709  SlogP: 4.2998  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0511492  Sterimol/B1: 2.38877  Sterimol/B2: 3.75151  Sterimol/B3: 4.92046
  Sterimol/B4: 10.4904  Sterimol/L: 17.1224 
 
 Surface and Volume Properties
  Accessible surface: 669.23  Positive charged surface: 395.652  Negative charged surface: 258.348  Volume: 383
  Hydrophobic surface: 588.35  Hydrophilic surface: 80.88
 
 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.