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IBS-ZINC02131678

 MMsINC code: MMs01793074
Type: Neutral
Formula: C18H23N3O4
SMILES:   O=C1N(C=Nc2c1cccc2)C(C(C)C)C(=O)NC(C(C)C)C(O)=O
InChI:   InChI=1/C18H23N3O4/c1-10(2)14(18(24)25)20-16(22)15(11(3)4)21-9-19-13-8-6-5-7-12(13)17(21)23/h5-11,14-15H,1-4H3,(H,20,22)(H,24,25)/t14-,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.5187 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.399 g/mol  logS: -3.61165  SlogP: 2.0522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13496  Sterimol/B1: 2.47459  Sterimol/B2: 4.11499  Sterimol/B3: 4.39078
  Sterimol/B4: 7.26276  Sterimol/L: 16.3804 
 
 Surface and Volume Properties
  Accessible surface: 585.116  Positive charged surface: 360.678  Negative charged surface: 224.438  Volume: 327.875
  Hydrophobic surface: 370.576  Hydrophilic surface: 214.54
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs01793075
IBS-ZINC02131678