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IBS-ZINC02400608

 MMsINC code: MMs01851734
Type: Neutral
Formula: C20H23N3O4
SMILES:   O=C1N(C)C(=O)N(c2c1c(n(c2)CC(O)=O)-c1ccc(cc1)C(C)(C)C)C
InChI:   InChI=1/C20H23N3O4/c1-20(2,3)13-8-6-12(7-9-13)17-16-14(10-23(17)11-15(24)25)21(4)19(27)22(5)18(16)26/h6-10H,11H2,1-5H3,(H,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.9293 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.421 g/mol  logS: -4.47375  SlogP: 3.4454  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0603869  Sterimol/B1: 2.69519  Sterimol/B2: 4.11531  Sterimol/B3: 6.10731
  Sterimol/B4: 6.22937  Sterimol/L: 15.9753 
 
 Surface and Volume Properties
  Accessible surface: 608.119  Positive charged surface: 422.966  Negative charged surface: 185.154  Volume: 352.125
  Hydrophobic surface: 400.004  Hydrophilic surface: 208.115
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01851735
IBS-ZINC02400608