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NCID-ZINC05822472

 MMsINC code: MMs02502420
Type: Neutral
Formula: C26H28N5O5+
SMILES:   O1CC2=C(C=C3N(Cc4c3nc3c(cccc3)c4\C=N\NC(=O)C[N+](C)(C)C)C2=O
)C(O)(CC)C1=O
InChI:   InChI=1/C26H27N5O5/c1-5-26(35)19-10-21-23-17(12-30(21)24(33)18(19)14-36-25(26)34)16(15-8-6-7-9-20(15)28-23)11-27-29-22(32)13-31(2,3)4/h6-11,35H,5,12-14H2,1-4H3/p+1/t26-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=180.423 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 490.54 g/mol  logS: -4.57042  SlogP: 1.3487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.028835  Sterimol/B1: 2.67207  Sterimol/B2: 4.10277  Sterimol/B3: 4.45046
  Sterimol/B4: 10.5474  Sterimol/L: 19.3393 
 
 Surface and Volume Properties
  Accessible surface: 763.78  Positive charged surface: 543.51  Negative charged surface: 214.58  Volume: 449
  Hydrophobic surface: 486.422  Hydrophilic surface: 277.358
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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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Ions/Tautomers related molecules: no related molecules available.