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AURORAFEINCHEMIE-ZINC00522450

 MMsINC code: MMs00447293
Type: Neutral
Formula: C19H19N3O3
SMILES:   OC(=O)C(NC(=O)NCc1ccccc1)Cc1c2c([nH]c1)cccc2
InChI:   InChI=1/C19H19N3O3/c23-18(24)17(10-14-12-20-16-9-5-4-8-15(14)16)22-19(25)21-11-13-6-2-1-3-7-13/h1-9,12,17,20H,10-11H2,(H,23,24)(H2,21,22,25)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.237 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.379 g/mol  logS: -3.48734  SlogP: 2.92937  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.100725  Sterimol/B1: 3.39485  Sterimol/B2: 4.01903  Sterimol/B3: 5.5352
  Sterimol/B4: 7.0842  Sterimol/L: 14.6241 
 
 Surface and Volume Properties
  Accessible surface: 597.017  Positive charged surface: 349.925  Negative charged surface: 244.491  Volume: 322.375
  Hydrophobic surface: 419.518  Hydrophilic surface: 177.499
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 3  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


MMs00447294
AURORAFEINCHEMIE-ZINC00522450