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NCID-ZINC05822353

 MMsINC code: MMs02502290
Type: Neutral
Formula: C23H20N4O6
SMILES:   O1C(CO)C(O)C(O)C1N1c2nc(cnc2C(=O)NC1=O)-c1ccc(cc1)-c1ccccc1
InChI:   InChI=1/C23H20N4O6/c28-11-16-18(29)19(30)22(33-16)27-20-17(21(31)26-23(27)32)24-10-15(25-20)14-8-6-13(7-9-14)12-4-2-1-3-5-12/h1-10,16,18-19,22,28-30H,11H2,(H,26,31,32)/t16-,18+,19-,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=166.233 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 448.435 g/mol  logS: -4.16596  SlogP: 0.9194  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0260288  Sterimol/B1: 3.14412  Sterimol/B2: 3.77259  Sterimol/B3: 4.61564
  Sterimol/B4: 6.92189  Sterimol/L: 17.7843 
 
 Surface and Volume Properties
  Accessible surface: 641.556  Positive charged surface: 368.783  Negative charged surface: 256.166  Volume: 389.5
  Hydrophobic surface: 383.291  Hydrophilic surface: 258.265
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.