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NCID-ZINC01862845

 MMsINC code: MMs02374297
Type: Neutral
Formula: C28H30N2O3
SMILES:   O(c1cc(ccc1)\C=C\C(=O)NCc1ccc(cc1)C(=O)NCCC(C)C)c1ccccc1
InChI:   InChI=1/C28H30N2O3/c1-21(2)17-18-29-28(32)24-14-11-23(12-15-24)20-30-27(31)16-13-22-7-6-10-26(19-22)33-25-8-4-3-5-9-25/h3-16,19,21H,17-18,20H2,1-2H3,(H,29,32)(H,30,31)/b16-13+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.6146 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 442.559 g/mol  logS: -7.29299  SlogP: 5.8508  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.020232  Sterimol/B1: 3.35946  Sterimol/B2: 4.11108  Sterimol/B3: 4.42803
  Sterimol/B4: 5.29659  Sterimol/L: 27.1627 
 
 Surface and Volume Properties
  Accessible surface: 830.154  Positive charged surface: 499.111  Negative charged surface: 331.043  Volume: 452
  Hydrophobic surface: 692.351  Hydrophilic surface: 137.803
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.