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NCID-ZINC05822462

 MMsINC code: MMs02502405
Type: Ionized
Formula: C23H22N5O5+
SMILES:   O1CC2=C(C=C3N(Cc4c3nc3c(cccc3)c4\C=N/NC(=O)C[NH3+])C2=O)C(O)
(CC)C1=O
InChI:   InChI=1/C23H21N5O5/c1-2-23(32)16-7-18-20-14(10-28(18)21(30)15(16)11-33-22(23)31)13(9-25-27-19(29)8-24)12-5-3-4-6-17(12)26-20/h3-7,9,32H,2,8,10-11,24H2,1H3,(H,27,29)/p+1/b25-9-/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.085 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 448.459 g/mol  logS: -4.46988  SlogP: -0.1156  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110609  Sterimol/B1: 2.53503  Sterimol/B2: 5.86277  Sterimol/B3: 6.93833
  Sterimol/B4: 7.30391  Sterimol/L: 15.3739 
 
 Surface and Volume Properties
  Accessible surface: 700.836  Positive charged surface: 451.502  Negative charged surface: 245.26  Volume: 402.875
  Hydrophobic surface: 374.534  Hydrophilic surface: 326.302
 
 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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Parent related molecule:


MMs02502404
NCID-ZINC05822462