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IBS-ZINC02127328

 MMsINC code: MMs01791799
Type: Neutral
Formula: C20H19N3O4
SMILES:   O=C1N(C=Nc2c1cccc2)C(Cc1ccccc1)C(=O)NCCC(O)=O
InChI:   InChI=1/C20H19N3O4/c24-18(25)10-11-21-19(26)17(12-14-6-2-1-3-7-14)23-13-22-16-9-5-4-8-15(16)20(23)27/h1-9,13,17H,10-12H2,(H,21,26)(H,24,25)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.0728 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.389 g/mol  logS: -3.86144  SlogP: 2.00437  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0835063  Sterimol/B1: 2.47604  Sterimol/B2: 3.45295  Sterimol/B3: 4.09427
  Sterimol/B4: 9.16031  Sterimol/L: 17.3096 
 
 Surface and Volume Properties
  Accessible surface: 614.499  Positive charged surface: 358.721  Negative charged surface: 255.778  Volume: 339.625
  Hydrophobic surface: 437.833  Hydrophilic surface: 176.666
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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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Ions/Tautomers related molecules


MMs01791800
IBS-ZINC02127328