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IBS-ZINC02134803

 MMsINC code: MMs01793721
Type: Neutral
Formula: C22H23N3O4
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)/t18-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.8849 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.443 g/mol  logS: -5.47747  SlogP: 3.3986  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.087116  Sterimol/B1: 2.45197  Sterimol/B2: 3.71108  Sterimol/B3: 4.17788
  Sterimol/B4: 10.3991  Sterimol/L: 17.9004 
 
 Surface and Volume Properties
  Accessible surface: 676.407  Positive charged surface: 397.321  Negative charged surface: 279.087  Volume: 375.625
  Hydrophobic surface: 499.688  Hydrophilic surface: 176.719
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  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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Ions/Tautomers related molecules


MMs01793722
IBS-ZINC02134803