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IBS-ZINC02403148

 MMsINC code: MMs01852614
Type: Neutral
Formula: C22H18FN3O2
SMILES:   Fc1ccc(cc1)C1CC(=O)c2c(nc(nc2)NC(=O)c2ccc(cc2)C)C1
InChI:   InChI=1/C22H18FN3O2/c1-13-2-4-15(5-3-13)21(28)26-22-24-12-18-19(25-22)10-16(11-20(18)27)14-6-8-17(23)9-7-14/h2-9,12,16H,10-11H2,1H3,(H,24,25,26,28)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.8407 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.403 g/mol  logS: -5.85592  SlogP: 4.08909  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0246256  Sterimol/B1: 2.7694  Sterimol/B2: 3.70947  Sterimol/B3: 3.78286
  Sterimol/B4: 7.09784  Sterimol/L: 20.4983 
 
 Surface and Volume Properties
  Accessible surface: 637.573  Positive charged surface: 369.215  Negative charged surface: 268.358  Volume: 347.875
  Hydrophobic surface: 524.902  Hydrophilic surface: 112.671
 
 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.