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CHEMBLOCK-ZINC01167668

 MMsINC code: MMs00517184
Type: Neutral
Formula: C22H26N2O2
SMILES:   O=C(NC1CCCCC1NC(=O)c1ccc(cc1)C)c1ccc(cc1)C
InChI:   InChI=1/C22H26N2O2/c1-15-7-11-17(12-8-15)21(25)23-19-5-3-4-6-20(19)24-22(26)18-13-9-16(2)10-14-18/h7-14,19-20H,3-6H2,1-2H3,(H,23,25)(H,24,26)/t19-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.9253 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.462 g/mol  logS: -5.37524  SlogP: 3.77444  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107028  Sterimol/B1: 2.37204  Sterimol/B2: 2.94915  Sterimol/B3: 4.39872
  Sterimol/B4: 11.2616  Sterimol/L: 15.6434 
 
 Surface and Volume Properties
  Accessible surface: 660.944  Positive charged surface: 406.656  Negative charged surface: 254.289  Volume: 360.125
  Hydrophobic surface: 600.58  Hydrophilic surface: 60.364
 
 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.