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PUBCHEM-ZINC00695411

 MMsINC code: MMs02729915
Type: Neutral
Formula: C28H30N2O2
SMILES:   O(c1cc(ccc1)C(CC(=O)NC(C(C)C)C)c1c2c([nH]c1)cccc2)c1ccccc1
InChI:   InChI=1/C28H30N2O2/c1-19(2)20(3)30-28(31)17-25(26-18-29-27-15-8-7-14-24(26)27)21-10-9-13-23(16-21)32-22-11-5-4-6-12-22/h4-16,18-20,25,29H,17H2,1-3H3,(H,30,31)/t20-,25+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.31 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.56 g/mol  logS: -6.24743  SlogP: 6.6429  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0915011  Sterimol/B1: 2.92034  Sterimol/B2: 4.03743  Sterimol/B3: 4.65062
  Sterimol/B4: 9.60323  Sterimol/L: 20.2874 
 
 Surface and Volume Properties
  Accessible surface: 763.397  Positive charged surface: 469.198  Negative charged surface: 291.428  Volume: 438
  Hydrophobic surface: 650.553  Hydrophilic surface: 112.844
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.