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ASINEX-ZINC04433302

 MMsINC code: MMs00335450
Type: Neutral
Formula: C24H28N4O3
SMILES:   o1nc(nc1CCCC(=O)Nc1ccc(NC(=O)C)cc1)-c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C24H28N4O3/c1-16(29)25-19-12-14-20(15-13-19)26-21(30)6-5-7-22-27-23(28-31-22)17-8-10-18(11-9-17)24(2,3)4/h8-15H,5-7H2,1-4H3,(H,25,29)(H,26,30)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.018 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.513 g/mol  logS: -7.52791  SlogP: 4.95387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0304617  Sterimol/B1: 2.21645  Sterimol/B2: 3.6606  Sterimol/B3: 3.87548
  Sterimol/B4: 9.1603  Sterimol/L: 24.2236 
 
 Surface and Volume Properties
  Accessible surface: 762.639  Positive charged surface: 488.273  Negative charged surface: 274.366  Volume: 414.375
  Hydrophobic surface: 569.58  Hydrophilic surface: 193.059
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.