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IBS-ZINC04870886

 MMsINC code: MMs01903830
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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Potential Energy
Epot(MMFF94)=92.1912 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: 0.102375  Sterimol/B1: 2.31227  Sterimol/B2: 4.0599  Sterimol/B3: 4.31893
  Sterimol/B4: 9.26082  Sterimol/L: 17.4857 
 
 Surface and Volume Properties
  Accessible surface: 649.197  Positive charged surface: 385.797  Negative charged surface: 263.4  Volume: 375
  Hydrophobic surface: 515.913  Hydrophilic surface: 133.284
 
 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