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ASINEX-ZINC01330140

 MMsINC code: MMs00237050
Type: Neutral
Formula: C24H26N4O
SMILES:   O=C1Nc2c(C=C1c1nc3n(C=CC=C3)c1NC1CCCCC1)ccc(C)c2C
InChI:   InChI=1/C24H26N4O/c1-15-11-12-17-14-19(24(29)27-21(17)16(15)2)22-23(25-18-8-4-3-5-9-18)28-13-7-6-10-20(28)26-22/h6-7,10-14,18,25H,3-5,8-9H2,1-2H3,(H,27,29)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=206.477 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.499 g/mol  logS: -5.58969  SlogP: 5.23474  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0281807  Sterimol/B1: 3.14737  Sterimol/B2: 3.45584  Sterimol/B3: 3.71691
  Sterimol/B4: 8.3001  Sterimol/L: 16.2803 
 
 Surface and Volume Properties
  Accessible surface: 635.956  Positive charged surface: 406.638  Negative charged surface: 229.318  Volume: 379.875
  Hydrophobic surface: 567.215  Hydrophilic surface: 68.741
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 0
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Ions/Tautomers related molecules: no related molecules available.