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ASINEX-ZINC04129759

 MMsINC code: MMs00306959
Type: Neutral
Formula: C27H24N4O
SMILES:   O(CCCC)c1ccc(cc1)C1=NNC(=Nc2c1ccc1c2cccc1)c1cccnc1
InChI:   InChI=1/C27H24N4O/c1-2-3-17-32-22-13-10-20(11-14-22)25-24-15-12-19-7-4-5-9-23(19)26(24)29-27(31-30-25)21-8-6-16-28-18-21/h4-16,18H,2-3,17H2,1H3,(H,29,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=161.786 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.516 g/mol  logS: -7.5923  SlogP: 5.8476  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.054882  Sterimol/B1: 2.93536  Sterimol/B2: 4.7592  Sterimol/B3: 6.47926
  Sterimol/B4: 7.5344  Sterimol/L: 19.7933 
 
 Surface and Volume Properties
  Accessible surface: 733.972  Positive charged surface: 474.757  Negative charged surface: 248.747  Volume: 419.125
  Hydrophobic surface: 641.901  Hydrophilic surface: 92.071
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.