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ASINEX-ZINC00847203

 MMsINC code: MMs00190868
Type: Neutral
Formula: C27H30N4O5
SMILES:   O(CC)c1c(OCC)cc(cc1OCC)C(=O)Nc1cc2nn(nc2cc1)-c1ccc(OCC)cc1
InChI:   InChI=1/C27H30N4O5/c1-5-33-21-12-10-20(11-13-21)31-29-22-14-9-19(17-23(22)30-31)28-27(32)18-15-24(34-6-2)26(36-8-4)25(16-18)35-7-3/h9-17H,5-8H2,1-4H3,(H,28,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=155.553 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 490.56 g/mol  logS: -6.35488  SlogP: 5.2676  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0189833  Sterimol/B1: 2.44759  Sterimol/B2: 4.52902  Sterimol/B3: 6.00487
  Sterimol/B4: 7.60512  Sterimol/L: 25.4931 
 
 Surface and Volume Properties
  Accessible surface: 873.219  Positive charged surface: 580.064  Negative charged surface: 293.156  Volume: 471.75
  Hydrophobic surface: 681.806  Hydrophilic surface: 191.413
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 7  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.