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IBS-ZINC02127869

 MMsINC code: MMs01791859
Type: Ionized
Formula: C22H22N3O4-
SMILES:   O=C1N(C=Nc2c1cccc2)C(C(CC)C)C(=O)NC(C(=O)[O-])c1ccccc1
InChI:   InChI=1/C22H23N3O4/c1-3-14(2)19(25-13-23-17-12-8-7-11-16(17)21(25)27)20(26)24-18(22(28)29)15-9-5-4-6-10-15/h4-14,18-19H,3H2,1-2H3,(H,24,26)(H,28,29)/p-1/t14-,18-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.8125 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.435 g/mol  logS: -5.42447  SlogP: 1.9198  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144515  Sterimol/B1: 3.04568  Sterimol/B2: 4.49327  Sterimol/B3: 4.8568
  Sterimol/B4: 8.72363  Sterimol/L: 13.8242 
 
 Surface and Volume Properties
  Accessible surface: 648.61  Positive charged surface: 350.168  Negative charged surface: 298.442  Volume: 375.25
  Hydrophobic surface: 484.661  Hydrophilic surface: 163.949
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 3
 
 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:


MMs01791858
IBS-ZINC02127869