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NCID-ZINC05822462

 MMsINC code: MMs02502404
Type: Neutral
Formula: C23H21N5O5
SMILES:   O1CC2=C(C=C3N(Cc4c3nc3c(cccc3)c4\C=N/NC(=O)CN)C2=O)C(O)(CC)C
1=O
InChI:   InChI=1/C23H21N5O5/c1-2-23(32)16-7-18-20-14(10-28(18)21(30)15(16)11-33-22(23)31)13(9-25-27-19(29)8-24)12-5-3-4-6-17(12)26-20/h3-7,9,32H,2,8,10-11,24H2,1H3,(H,27,29)/b25-9-/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=161.013 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 447.451 g/mol  logS: -4.49427  SlogP: 0.6012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121392  Sterimol/B1: 2.57006  Sterimol/B2: 5.70467  Sterimol/B3: 5.80492
  Sterimol/B4: 8.25393  Sterimol/L: 15.6125 
 
 Surface and Volume Properties
  Accessible surface: 680.369  Positive charged surface: 417.489  Negative charged surface: 258.749  Volume: 394.375
  Hydrophobic surface: 373.077  Hydrophilic surface: 307.292
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  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: 0
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Ions/Tautomers related molecules


MMs02502405
NCID-ZINC05822462