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IBS-ZINC04870886

 MMsINC code: MMs01903827
Type: Neutral
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/h1-5,7-11,14-15,19-20H,6,12-13H2/t19-,20+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.8517 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.429 g/mol  logS: -4.55026  SlogP: 3.4259  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13158  Sterimol/B1: 3.18364  Sterimol/B2: 4.02996  Sterimol/B3: 5.30774
  Sterimol/B4: 9.18922  Sterimol/L: 17.0457 
 
 Surface and Volume Properties
  Accessible surface: 663.338  Positive charged surface: 378.229  Negative charged surface: 285.11  Volume: 378
  Hydrophobic surface: 531.975  Hydrophilic surface: 131.363
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs01903829
IBS-ZINC04870886


MMs01903830
IBS-ZINC04870886


MMs01903828
IBS-ZINC04870886