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AURORAFEINCHEMIE-ZINC02140296

 MMsINC code: MMs00451452
Type: Ionized
Formula: C20H18N3O4-
SMILES:   O=C(C)c1ccc(NC(=O)NC(Cc2c3c([nH]c2)cccc3)C(=O)[O-])cc1
InChI:   InChI=1/C20H19N3O4/c1-12(24)13-6-8-15(9-7-13)22-20(27)23-18(19(25)26)10-14-11-21-17-5-3-2-4-16(14)17/h2-9,11,18,21H,10H2,1H3,(H,25,26)(H2,22,23,27)/p-1/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.9378 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.381 g/mol  logS: -4.11602  SlogP: 1.85317  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113343  Sterimol/B1: 3.57784  Sterimol/B2: 4.46624  Sterimol/B3: 5.19817
  Sterimol/B4: 6.13692  Sterimol/L: 16.3515 
 
 Surface and Volume Properties
  Accessible surface: 589.431  Positive charged surface: 338.721  Negative charged surface: 248.39  Volume: 342.875
  Hydrophobic surface: 381.845  Hydrophilic surface: 207.586
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 2  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:


MMs00451451
AURORAFEINCHEMIE-ZINC02140296