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PUBCHEM-ZINC06444878

 MMsINC code: MMs03735896
Type: Neutral
Formula: C23H22N4O7
SMILES:   O(CC(O)Cn1c2c(nc1OC(=O)c1ccccc1)N(C)C(=O)NC2=O)c1ccc(OC)cc1
InChI:   InChI=1/C23H22N4O7/c1-26-19-18(20(29)25-22(26)31)27(23(24-19)34-21(30)14-6-4-3-5-7-14)12-15(28)13-33-17-10-8-16(32-2)9-11-17/h3-11,15,28H,12-13H2,1-2H3,(H,25,29,31)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.5715 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 466.45 g/mol  logS: -5.20268  SlogP: 2.1168  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0446699  Sterimol/B1: 3.54469  Sterimol/B2: 4.05843  Sterimol/B3: 4.08047
  Sterimol/B4: 11.8508  Sterimol/L: 18.9723 
 
 Surface and Volume Properties
  Accessible surface: 750.008  Positive charged surface: 487.77  Negative charged surface: 262.238  Volume: 413.5
  Hydrophobic surface: 543.485  Hydrophilic surface: 206.523
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.