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IBS-ZINC06760366

 MMsINC code: MMs01970886
Type: Neutral
Formula: C21H18N4O4
SMILES:   O1N=C(CC1C(=O)Nc1c2c(nccc2)ccc1)c1ccccc1OCC(=O)N
InChI:   InChI=1/C21H18N4O4/c22-20(26)12-28-18-9-2-1-5-14(18)17-11-19(29-25-17)21(27)24-16-8-3-7-15-13(16)6-4-10-23-15/h1-10,19H,11-12H2,(H2,22,26)(H,24,27)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.349 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.399 g/mol  logS: -4.86201  SlogP: 2.2306  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0563784  Sterimol/B1: 2.5115  Sterimol/B2: 3.62436  Sterimol/B3: 5.18942
  Sterimol/B4: 8.64294  Sterimol/L: 19.1854 
 
 Surface and Volume Properties
  Accessible surface: 657.512  Positive charged surface: 398.143  Negative charged surface: 253.962  Volume: 355.875
  Hydrophobic surface: 454.506  Hydrophilic surface: 203.006
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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: no related molecules available.