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IBS-ZINC02095849

 MMsINC code: MMs01783524
Type: Neutral
Formula: C19H19N3O4
SMILES:   O=C1N2C(C3CC(CN(C3)C(=O)Nc3ccccc3C(O)=O)C2)=CC=C1
InChI:   InChI=1/C19H19N3O4/c23-17-7-3-6-16-13-8-12(10-22(16)17)9-21(11-13)19(26)20-15-5-2-1-4-14(15)18(24)25/h1-7,12-13H,8-11H2,(H,20,26)(H,24,25)/t12-,13+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.1314 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.378 g/mol  logS: -2.91647  SlogP: 2.1507  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.27647  Sterimol/B1: 3.55707  Sterimol/B2: 3.74053  Sterimol/B3: 5.9482
  Sterimol/B4: 6.16657  Sterimol/L: 13.318 
 
 Surface and Volume Properties
  Accessible surface: 545.839  Positive charged surface: 357.588  Negative charged surface: 188.252  Volume: 317.625
  Hydrophobic surface: 407.088  Hydrophilic surface: 138.751
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs01783525
IBS-ZINC02095849