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PUBCHEM-ZINC06444533

 MMsINC code: MMs03735538
Type: Neutral
Formula: C24H23N7O5
SMILES:   O(CC(O)Cn1c2c(nc1N=Nc1c3c([nH]c1O)cccc3)N(C)C(=O)NC2=O)c1ccc
cc1C
InChI:   InChI=1/C24H23N7O5/c1-13-7-3-6-10-17(13)36-12-14(32)11-31-19-20(30(2)24(35)27-22(19)34)26-23(31)29-28-18-15-8-4-5-9-16(15)25-21(18)33/h3-10,14,25,32-33H,11-12H2,1-2H3,(H,27,34,35)/b29-28+/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.3571 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 489.492 g/mol  logS: -5.33072  SlogP: 3.79972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0708322  Sterimol/B1: 2.13065  Sterimol/B2: 5.87426  Sterimol/B3: 6.58399
  Sterimol/B4: 9.72492  Sterimol/L: 19.2369 
 
 Surface and Volume Properties
  Accessible surface: 772.632  Positive charged surface: 473.476  Negative charged surface: 293.621  Volume: 435.5
  Hydrophobic surface: 561.917  Hydrophilic surface: 210.715
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.