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ASINEX-ZINC00852560

 MMsINC code: MMs00193210
Type: Neutral
Formula: C24H28N4O3
SMILES:   o1c(nnc1-c1cc(NC(=O)CC(C)C)ccc1)-c1cc(NC(=O)CC(C)C)ccc1
InChI:   InChI=1/C24H28N4O3/c1-15(2)11-21(29)25-19-9-5-7-17(13-19)23-27-28-24(31-23)18-8-6-10-20(14-18)26-22(30)12-16(3)4/h5-10,13-16H,11-12H2,1-4H3,(H,25,29)(H,26,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.64 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.513 g/mol  logS: -8.92089  SlogP: 5.3728  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.023105  Sterimol/B1: 2.48504  Sterimol/B2: 2.57259  Sterimol/B3: 4.07131
  Sterimol/B4: 10.3338  Sterimol/L: 19.7363 
 
 Surface and Volume Properties
  Accessible surface: 770.926  Positive charged surface: 494.921  Negative charged surface: 276.004  Volume: 416.625
  Hydrophobic surface: 559.388  Hydrophilic surface: 211.538
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.