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ASINEX-ZINC00847069

 MMsINC code: MMs00190696
Type: Tautomer
Formula: C23H20FN3O3
SMILES:   Fc1ccc(cc1)C\1N(CCCn2ccnc2)C(=O)C(=O)/C/1=C(/O)\c1ccccc1
InChI:   InChI=1/C23H20FN3O3/c24-18-9-7-16(8-10-18)20-19(21(28)17-5-2-1-3-6-17)22(29)23(30)27(20)13-4-12-26-14-11-25-15-26/h1-3,5-11,14-15,20,28H,4,12-13H2/b21-19-/t20-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.6405 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: 0.148567  Sterimol/B1: 3.34386  Sterimol/B2: 3.54026  Sterimol/B3: 5.30393
  Sterimol/B4: 7.53325  Sterimol/L: 15.0268 
 
 Surface and Volume Properties
  Accessible surface: 608.195  Positive charged surface: 384.564  Negative charged surface: 223.63  Volume: 375.125
  Hydrophobic surface: 467.096  Hydrophilic surface: 141.099
 
 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:


MMs00190694
ASINEX-ZINC00847069