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NCID-ZINC03785240

 MMsINC code: MMs02381009
Type: Ionized
Formula: C26H28N3O5+
SMILES:   O1CC2=C(C=C3N(Cc4c3nc3c(c4)cccc3)C2=O)C(OC(=O)C[NH+](CC)CC)(
CC)C1=O
InChI:   InChI=1/C26H27N3O5/c1-4-26(34-22(30)14-28(5-2)6-3)19-12-21-23-17(11-16-9-7-8-10-20(16)27-23)13-29(21)24(31)18(19)15-33-25(26)32/h7-12H,4-6,13-15H2,1-3H3/p+1/t26-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.6249 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 462.526 g/mol  logS: -5.55617  SlogP: 1.668  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.190467  Sterimol/B1: 2.38278  Sterimol/B2: 3.21981  Sterimol/B3: 7.65939
  Sterimol/B4: 8.8447  Sterimol/L: 17.61 
 
 Surface and Volume Properties
  Accessible surface: 739.746  Positive charged surface: 494.832  Negative charged surface: 239.973  Volume: 441.875
  Hydrophobic surface: 537.036  Hydrophilic surface: 202.71
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs02381008
NCID-ZINC03785240