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ASINEX-ZINC01373918

 MMsINC code: MMs00250803
Type: Neutral
Formula: C24H26N6O5
SMILES:   O1CCOc2c1cc1C=C(CN(Cc3nnnn3Cc3ccc(OC)cc3)CCO)C(=O)Nc1c2
InChI:   InChI=1/C24H26N6O5/c1-33-19-4-2-16(3-5-19)13-30-23(26-27-28-30)15-29(6-7-31)14-18-10-17-11-21-22(35-9-8-34-21)12-20(17)25-24(18)32/h2-5,10-12,31H,6-9,13-15H2,1H3,(H,25,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.374 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 478.509 g/mol  logS: -3.43232  SlogP: 1.864  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.173557  Sterimol/B1: 2.54091  Sterimol/B2: 2.59204  Sterimol/B3: 6.23417
  Sterimol/B4: 13.2494  Sterimol/L: 15.9917 
 
 Surface and Volume Properties
  Accessible surface: 716.128  Positive charged surface: 497.822  Negative charged surface: 183.814  Volume: 432.5
  Hydrophobic surface: 559.594  Hydrophilic surface: 156.534
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 9  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: 0
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Ions/Tautomers related molecules


MMs00250804
ASINEX-ZINC01373918