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IBS-ZINC04870886

 MMsINC code: MMs01903829
Type: Tautomer
Formula: C23H20FN3O3
SMILES:   Fc1ccccc1C\1N(CCCn2ccnc2)C(=O)C(=O)/C/1=C(/O)\c1ccccc1
InChI:   InChI=1/C23H20FN3O3/c24-18-10-5-4-9-17(18)20-19(21(28)16-7-2-1-3-8-16)22(29)23(30)27(20)13-6-12-26-14-11-25-15-26/h1-5,7-11,14-15,20,28H,6,12-13H2/b21-19-/t20-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.6334 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.429 g/mol  logS: -4.65192  SlogP: 3.8961  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.216483  Sterimol/B1: 2.50562  Sterimol/B2: 2.75694  Sterimol/B3: 7.00379
  Sterimol/B4: 8.32803  Sterimol/L: 15.9584 
 
 Surface and Volume Properties
  Accessible surface: 633.713  Positive charged surface: 392.626  Negative charged surface: 241.087  Volume: 375.5
  Hydrophobic surface: 486.024  Hydrophilic surface: 147.689
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Parent related molecule:


MMs01903827
IBS-ZINC04870886