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ASINEX-ZINC01366430

 MMsINC code: MMs00249032
Type: Neutral
Formula: C26H25N3O2
SMILES:   O=C1Nc2c(C=C1CN(C(=O)c1cccnc1)CCc1ccccc1)c(cc(c2)C)C
InChI:   InChI=1/C26H25N3O2/c1-18-13-19(2)23-15-22(25(30)28-24(23)14-18)17-29(12-10-20-7-4-3-5-8-20)26(31)21-9-6-11-27-16-21/h3-9,11,13-16H,10,12,17H2,1-2H3,(H,28,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=156.342 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.505 g/mol  logS: -5.57833  SlogP: 4.41901  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0993603  Sterimol/B1: 2.42592  Sterimol/B2: 4.40301  Sterimol/B3: 6.07001
  Sterimol/B4: 8.14403  Sterimol/L: 17.6542 
 
 Surface and Volume Properties
  Accessible surface: 687.143  Positive charged surface: 424.87  Negative charged surface: 262.273  Volume: 409.25
  Hydrophobic surface: 595.751  Hydrophilic surface: 91.392
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.