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ASINEX-ZINC01341027

 MMsINC code: MMs00239889
Type: Neutral
Formula: C27H25N3O2
SMILES:   O(Cc1ccccc1)c1ccc(Nc2ncc(cc2)C(=O)NCCc2ccccc2)cc1
InChI:   InChI=1/C27H25N3O2/c31-27(28-18-17-21-7-3-1-4-8-21)23-11-16-26(29-19-23)30-24-12-14-25(15-13-24)32-20-22-9-5-2-6-10-22/h1-16,19H,17-18,20H2,(H,28,31)(H,29,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.319 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.516 g/mol  logS: -5.8521  SlogP: 5.64307  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0270904  Sterimol/B1: 2.89631  Sterimol/B2: 3.59225  Sterimol/B3: 3.67819
  Sterimol/B4: 9.72012  Sterimol/L: 23.0978 
 
 Surface and Volume Properties
  Accessible surface: 783.547  Positive charged surface: 470.606  Negative charged surface: 312.941  Volume: 425.625
  Hydrophobic surface: 699.333  Hydrophilic surface: 84.214
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1
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Ions/Tautomers related molecules: no related molecules available.