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ASINEX-ZINC01326898

 MMsINC code: MMs00235607
Type: Neutral
Formula: C24H28N6O4
SMILES:   O(CC)c1cc2C=C(CN(Cc3nnnn3Cc3ccc(OC)cc3)CCO)C(=O)Nc2cc1
InChI:   InChI=1/C24H28N6O4/c1-3-34-21-8-9-22-18(13-21)12-19(24(32)25-22)15-29(10-11-31)16-23-26-27-28-30(23)14-17-4-6-20(33-2)7-5-17/h4-9,12-13,31H,3,10-11,14-16H2,1-2H3,(H,25,32)

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Potential Energy
Epot(MMFF94)=121.891 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 464.526 g/mol  logS: -3.56031  SlogP: 2.4915  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0948062  Sterimol/B1: 2.54905  Sterimol/B2: 4.58664  Sterimol/B3: 5.67561
  Sterimol/B4: 8.04858  Sterimol/L: 22.6249 
 
 Surface and Volume Properties
  Accessible surface: 761.525  Positive charged surface: 497.486  Negative charged surface: 231.111  Volume: 436.5
  Hydrophobic surface: 569.901  Hydrophilic surface: 191.624
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 8  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs00235608
ASINEX-ZINC01326898