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IBS-ZINC02337562

 MMsINC code: MMs01836283
Type: Neutral
Formula: C23H24N4O4
SMILES:   o1cccc1C(=O)Nc1n(c2nc3c(nc2c1C(OCC)=O)cccc3)CCCCC
InChI:   InChI=1/C23H24N4O4/c1-3-5-8-13-27-20(26-22(28)17-12-9-14-31-17)18(23(29)30-4-2)19-21(27)25-16-11-7-6-10-15(16)24-19/h6-7,9-12,14H,3-5,8,13H2,1-2H3,(H,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.929 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.469 g/mol  logS: -6.84759  SlogP: 5.0631  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.182143  Sterimol/B1: 2.21783  Sterimol/B2: 3.45828  Sterimol/B3: 6.20539
  Sterimol/B4: 13.1906  Sterimol/L: 17.0841 
 
 Surface and Volume Properties
  Accessible surface: 752.085  Positive charged surface: 469.52  Negative charged surface: 282.565  Volume: 399
  Hydrophobic surface: 598.329  Hydrophilic surface: 153.756
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.