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NCID-ZINC05551876

 MMsINC code: MMs02474455
Type: Neutral
Formula: C20H24N2O5
SMILES:   O(C)c1ccc2c(C34C5(C(C5)\C(=N/O)\C3OC(=O)C)C(N(CC4)C)C2)c1O
InChI:   InChI=1/C20H24N2O5/c1-10(23)27-18-16(21-25)12-9-20(12)14-8-11-4-5-13(26-3)17(24)15(11)19(18,20)6-7-22(14)2/h4-5,12,14,18,24-25H,6-9H2,1-3H3/b21-16-/t12-,14+,18-,19-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=155.682 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.421 g/mol  logS: -2.05875  SlogP: 1.68057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.28769  Sterimol/B1: 3.26192  Sterimol/B2: 3.3161  Sterimol/B3: 5.2768
  Sterimol/B4: 8.52425  Sterimol/L: 12.9448 
 
 Surface and Volume Properties
  Accessible surface: 566.694  Positive charged surface: 423.999  Negative charged surface: 142.695  Volume: 344.125
  Hydrophobic surface: 429.933  Hydrophilic surface: 136.761
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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


MMs02474456
NCID-ZINC05551876