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IBS-ZINC04870886

 MMsINC code: MMs01903828
Type: Tautomer
Formula: C23H20FN3O3
SMILES:   Fc1ccccc1C1N(CCCn2ccnc2)C(=O)C(O)=C1C(=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/h1-5,7-11,14-15,20,29H,6,12-13H2/t20-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.9447 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.429 g/mol  logS: -4.65192  SlogP: 4.0527  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.225272  Sterimol/B1: 2.42593  Sterimol/B2: 3.93202  Sterimol/B3: 6.70688
  Sterimol/B4: 10.3954  Sterimol/L: 15.5495 
 
 Surface and Volume Properties
  Accessible surface: 659.288  Positive charged surface: 400.112  Negative charged surface: 259.176  Volume: 377.625
  Hydrophobic surface: 517.194  Hydrophilic surface: 142.094
 
 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