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IBS-ZINC02131640

 MMsINC code: MMs01793065
Type: Neutral
Formula: C22H23N3O4
SMILES:   O=C1N(C=Nc2c1cccc2)C(C(C)C)C(=O)NC(Cc1ccccc1)C(O)=O
InChI:   InChI=1/C22H23N3O4/c1-14(2)19(25-13-23-17-11-7-6-10-16(17)21(25)27)20(26)24-18(22(28)29)12-15-8-4-3-5-9-15/h3-11,13-14,18-19H,12H2,1-2H3,(H,24,26)(H,28,29)/t18-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.6614 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.443 g/mol  logS: -4.71027  SlogP: 2.63887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.174635  Sterimol/B1: 2.52808  Sterimol/B2: 2.78971  Sterimol/B3: 5.70314
  Sterimol/B4: 9.51681  Sterimol/L: 14.9657 
 
 Surface and Volume Properties
  Accessible surface: 640.318  Positive charged surface: 371.924  Negative charged surface: 268.394  Volume: 376.875
  Hydrophobic surface: 465.037  Hydrophilic surface: 175.281
 
 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


MMs01793066
IBS-ZINC02131640