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ASINEX-ZINC00877617

 MMsINC code: MMs00204434
Type: Neutral
Formula: C26H22N2O2
SMILES:   O=C(NC(CC(=O)Nc1c2c(ccc1)cccc2)c1ccccc1)c1ccccc1
InChI:   InChI=1/C26H22N2O2/c29-25(27-23-17-9-15-19-10-7-8-16-22(19)23)18-24(20-11-3-1-4-12-20)28-26(30)21-13-5-2-6-14-21/h1-17,24H,18H2,(H,27,29)(H,28,30)/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.154 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.474 g/mol  logS: -7.05514  SlogP: 5.4352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13525  Sterimol/B1: 2.25029  Sterimol/B2: 4.04215  Sterimol/B3: 5.23615
  Sterimol/B4: 11.1362  Sterimol/L: 16.3631 
 
 Surface and Volume Properties
  Accessible surface: 699.222  Positive charged surface: 375.403  Negative charged surface: 312.679  Volume: 393.625
  Hydrophobic surface: 649.502  Hydrophilic surface: 49.72
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.