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IBS-ZINC05164458

 MMsINC code: MMs01926797
Type: Tautomer
Formula: C20H23N3O4
SMILES:   o1c(ccc1C)C\1N(CCCN(C)C)C(=O)C(=O)/C/1=C(\O)/c1ccncc1
InChI:   InChI=1/C20H23N3O4/c1-13-5-6-15(27-13)17-16(18(24)14-7-9-21-10-8-14)19(25)20(26)23(17)12-4-11-22(2)3/h5-10,17,24H,4,11-12H2,1-3H3/b18-16+/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.6301 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.421 g/mol  logS: -2.76908  SlogP: 2.45192  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0765903  Sterimol/B1: 2.14491  Sterimol/B2: 2.16928  Sterimol/B3: 5.42455
  Sterimol/B4: 8.14182  Sterimol/L: 17.0403 
 
 Surface and Volume Properties
  Accessible surface: 609.363  Positive charged surface: 458.281  Negative charged surface: 151.082  Volume: 357.75
  Hydrophobic surface: 490.08  Hydrophilic surface: 119.283
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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:


MMs01926794
IBS-ZINC05164458