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IBS-ZINC02134801

 MMsINC code: MMs01793720
Type: Ionized
Formula: C22H22N3O4-
SMILES:   O=C1N(C=Nc2c1cccc2)C(CCCC)C(=O)NC(C(=O)[O-])c1ccccc1
InChI:   InChI=1/C22H23N3O4/c1-2-3-13-18(25-14-23-17-12-8-7-11-16(17)21(25)27)20(26)24-19(22(28)29)15-9-5-4-6-10-15/h4-12,14,18-19H,2-3,13H2,1H3,(H,24,26)(H,28,29)/p-1/t18-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.6584 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.435 g/mol  logS: -5.73792  SlogP: 2.0639  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128296  Sterimol/B1: 2.56109  Sterimol/B2: 2.61324  Sterimol/B3: 6.31035
  Sterimol/B4: 10.6664  Sterimol/L: 16.4751 
 
 Surface and Volume Properties
  Accessible surface: 689.225  Positive charged surface: 382.613  Negative charged surface: 306.612  Volume: 376.25
  Hydrophobic surface: 506.378  Hydrophilic surface: 182.847
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs01793719
IBS-ZINC02134801