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CHEMBLOCK-ZINC01228728

 MMsINC code: MMs00517698
Type: Neutral
Formula: C23H20N2O2
SMILES:   O=C(NNC(=O)c1ccc(cc1)-c1ccccc1)C1CC1c1ccccc1
InChI:   InChI=1/C23H20N2O2/c26-22(19-13-11-17(12-14-19)16-7-3-1-4-8-16)24-25-23(27)21-15-20(21)18-9-5-2-6-10-18/h1-14,20-21H,15H2,(H,24,26)(H,25,27)/t20-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.425 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.425 g/mol  logS: -6.0529  SlogP: 3.9183  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0198783  Sterimol/B1: 3.30143  Sterimol/B2: 3.42709  Sterimol/B3: 4.32172
  Sterimol/B4: 5.40579  Sterimol/L: 22.6395 
 
 Surface and Volume Properties
  Accessible surface: 661.688  Positive charged surface: 326.105  Negative charged surface: 324.512  Volume: 353.375
  Hydrophobic surface: 544.779  Hydrophilic surface: 116.909
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.