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PUBCHEM-ZINC06579609

 MMsINC code: MMs03806646
Type: Neutral
Formula: C26H28N2O2
SMILES:   OC1C(N(Cc2ccccc2)C(=O)NC1CCc1ccccc1)Cc1ccccc1
InChI:   InChI=1/C26H28N2O2/c29-25-23(17-16-20-10-4-1-5-11-20)27-26(30)28(19-22-14-8-3-9-15-22)24(25)18-21-12-6-2-7-13-21/h1-15,23-25,29H,16-19H2,(H,27,30)/t23-,24-,25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.1423 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.522 g/mol  logS: -5.07305  SlogP: 4.45174  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135119  Sterimol/B1: 2.93239  Sterimol/B2: 4.72675  Sterimol/B3: 5.48237
  Sterimol/B4: 8.19843  Sterimol/L: 17.5056 
 
 Surface and Volume Properties
  Accessible surface: 681.555  Positive charged surface: 411.771  Negative charged surface: 269.784  Volume: 406.375
  Hydrophobic surface: 598.351  Hydrophilic surface: 83.204
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.