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ASINEX-ZINC00832887

 MMsINC code: MMs00186014
Type: Neutral
Formula: C24H28N4O3
SMILES:   o1c(nnc1-c1cc(NC(=O)C(C)(C)C)ccc1)-c1cc(NC(=O)C(C)(C)C)ccc1
InChI:   InChI=1/C24H28N4O3/c1-23(2,3)21(29)25-17-11-7-9-15(13-17)19-27-28-20(31-19)16-10-8-12-18(14-16)26-22(30)24(4,5)6/h7-14H,1-6H3,(H,25,29)(H,26,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.073 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.513 g/mol  logS: -7.66709  SlogP: 5.3728  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0220094  Sterimol/B1: 2.23821  Sterimol/B2: 2.69111  Sterimol/B3: 4.10214
  Sterimol/B4: 9.35565  Sterimol/L: 20.6945 
 
 Surface and Volume Properties
  Accessible surface: 755.811  Positive charged surface: 455.132  Negative charged surface: 300.678  Volume: 414.375
  Hydrophobic surface: 536.937  Hydrophilic surface: 218.874
 
 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.