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NCID-ZINC05822454

 MMsINC code: MMs02502393
Type: Neutral
Formula: C24H23N5O6
SMILES:   O1CC2=C(C=C3N(Cc4c3nc3c(cccc3)c4\C=N/NC(=O)C(N)CO)C2=O)C(O)(
CC)C1=O
InChI:   InChI=1/C24H23N5O6/c1-2-24(34)16-7-19-20-14(9-29(19)22(32)15(16)11-35-23(24)33)13(8-26-28-21(31)17(25)10-30)12-5-3-4-6-18(12)27-20/h3-8,17,30,34H,2,9-11,25H2,1H3,(H,28,31)/b26-8-/t17-,24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=170.301 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 477.477 g/mol  logS: -4.29173  SlogP: -0.0379  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0783798  Sterimol/B1: 3.83261  Sterimol/B2: 4.09667  Sterimol/B3: 4.66823
  Sterimol/B4: 7.27036  Sterimol/L: 18.0036 
 
 Surface and Volume Properties
  Accessible surface: 708.091  Positive charged surface: 448.278  Negative charged surface: 257.55  Volume: 418.25
  Hydrophobic surface: 359.319  Hydrophilic surface: 348.772
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.