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NCID-ZINC05551876

 MMsINC code: MMs02474456
Type: Ionized
Formula: C20H25N2O5+
SMILES:   O(C)c1ccc2c(C34C5(C(C5)\C(=N/O)\C3OC(=O)C)C([NH+](CC4)C)C2)c
1O
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/p+1/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)=105.001 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.429 g/mol  logS: -2.03436  SlogP: 0.26347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.250546  Sterimol/B1: 3.82914  Sterimol/B2: 3.9649  Sterimol/B3: 4.46659
  Sterimol/B4: 8.18195  Sterimol/L: 12.6223 
 
 Surface and Volume Properties
  Accessible surface: 565.584  Positive charged surface: 423.721  Negative charged surface: 141.863  Volume: 350.625
  Hydrophobic surface: 401.334  Hydrophilic surface: 164.25
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs02474455
NCID-ZINC05551876