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PUBCHEM-ZINC05878271

 MMsINC code: MMs03425956
Type: Neutral
Formula: C28H26N2O2
SMILES:   O=C(NC(CC(=O)Nc1c2c(ccc1)cccc2)c1cc(ccc1)CC)c1ccccc1
InChI:   InChI=1/C28H26N2O2/c1-2-20-10-8-15-23(18-20)26(30-28(32)22-12-4-3-5-13-22)19-27(31)29-25-17-9-14-21-11-6-7-16-24(21)25/h3-18,26H,2,19H2,1H3,(H,29,31)(H,30,32)/t26-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.152 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.528 g/mol  logS: -8.04428  SlogP: 5.99757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128571  Sterimol/B1: 2.06207  Sterimol/B2: 4.39793  Sterimol/B3: 5.17212
  Sterimol/B4: 12.6282  Sterimol/L: 17.7071 
 
 Surface and Volume Properties
  Accessible surface: 750.238  Positive charged surface: 429.932  Negative charged surface: 310.252  Volume: 427
  Hydrophobic surface: 675.629  Hydrophilic surface: 74.609
 
 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.