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AURORAFEINCHEMIE-ZINC02146330

 MMsINC code: MMs00451534
Type: Ionized
Formula: C19H18N3O4-
SMILES:   O(C)c1ccccc1NC(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)[O-]
InChI:   InChI=1/C19H19N3O4/c1-26-17-9-5-4-8-15(17)21-19(25)22-16(18(23)24)10-12-11-20-14-7-3-2-6-13(12)14/h2-9,11,16,20H,10H2,1H3,(H,23,24)(H2,21,22,25)/p-1/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.4643 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.37 g/mol  logS: -3.85413  SlogP: 1.65917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.227491  Sterimol/B1: 3.25795  Sterimol/B2: 4.09915  Sterimol/B3: 5.79691
  Sterimol/B4: 7.78338  Sterimol/L: 12.7829 
 
 Surface and Volume Properties
  Accessible surface: 584.318  Positive charged surface: 366.246  Negative charged surface: 215.524  Volume: 330
  Hydrophobic surface: 420.127  Hydrophilic surface: 164.191
 
 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:


MMs00451533
AURORAFEINCHEMIE-ZINC02146330