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ASINEX-ZINC04848514

 MMsINC code: MMs00378894
Type: Neutral
Formula: C24H30N4O3
SMILES:   O(C(=O)CCC(=O)Nc1cc2nc(n(c2nc1C)Cc1ccccc1)CCCC)CC
InChI:   InChI=1/C24H30N4O3/c1-4-6-12-21-26-20-15-19(27-22(29)13-14-23(30)31-5-2)17(3)25-24(20)28(21)16-18-10-8-7-9-11-18/h7-11,15H,4-6,12-14,16H2,1-3H3,(H,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.3645 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.529 g/mol  logS: -5.68461  SlogP: 4.67879  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0378378  Sterimol/B1: 2.15627  Sterimol/B2: 3.19478  Sterimol/B3: 4.85213
  Sterimol/B4: 11.2774  Sterimol/L: 21.256 
 
 Surface and Volume Properties
  Accessible surface: 782.572  Positive charged surface: 541.339  Negative charged surface: 241.233  Volume: 423.375
  Hydrophobic surface: 622.553  Hydrophilic surface: 160.019
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.