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CHEMDIV-ZINC06749021

 MMsINC code: MMs01011489
Type: Ionized
Formula: C22H18N3O4-
SMILES:   O(CC)c1ccc(cc1)-c1nc2n[nH]c(c2c(c1)C(=O)[O-])-c1ccc(OC)cc1
InChI:   InChI=1/C22H19N3O4/c1-3-29-16-10-4-13(5-11-16)18-12-17(22(26)27)19-20(24-25-21(19)23-18)14-6-8-15(28-2)9-7-14/h4-12H,3H2,1-2H3,(H,26,27)(H,23,24,25)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.3994 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.403 g/mol  logS: -7.0947  SlogP: 3.0627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0179717  Sterimol/B1: 3.04484  Sterimol/B2: 3.49283  Sterimol/B3: 3.8858
  Sterimol/B4: 5.72718  Sterimol/L: 21.9606 
 
 Surface and Volume Properties
  Accessible surface: 660.826  Positive charged surface: 395.273  Negative charged surface: 256.696  Volume: 362.625
  Hydrophobic surface: 468.925  Hydrophilic surface: 191.901
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs01011488
CHEMDIV-ZINC06749021