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PUBCHEM-ZINC05394325

 MMsINC code: MMs03256819
Type: Neutral
Formula: C26H27N3O2
SMILES:   O=C(N\C(=C/c1ccc(cc1)C(C)C)\C(=O)NCc1cccnc1)c1ccc(cc1)C
InChI:   InChI=1/C26H27N3O2/c1-18(2)22-12-8-20(9-13-22)15-24(26(31)28-17-21-5-4-14-27-16-21)29-25(30)23-10-6-19(3)7-11-23/h4-16,18H,17H2,1-3H3,(H,28,31)(H,29,30)/b24-15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.564 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.521 g/mol  logS: -6.53089  SlogP: 4.86712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0581187  Sterimol/B1: 3.53675  Sterimol/B2: 4.32607  Sterimol/B3: 4.78206
  Sterimol/B4: 8.30276  Sterimol/L: 19.3307 
 
 Surface and Volume Properties
  Accessible surface: 719.874  Positive charged surface: 457.626  Negative charged surface: 262.248  Volume: 418.625
  Hydrophobic surface: 606.142  Hydrophilic surface: 113.732
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.