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IBS-ZINC02106794

 MMsINC code: MMs01786535
Type: Neutral
Formula: C28H33NO3
SMILES:   O(C)c1ccccc1C(CCN(Cc1ccccc1)C(=O)C)c1ccc(OC(C)C)cc1
InChI:   InChI=1/C28H33NO3/c1-21(2)32-25-16-14-24(15-17-25)26(27-12-8-9-13-28(27)31-4)18-19-29(22(3)30)20-23-10-6-5-7-11-23/h5-17,21,26H,18-20H2,1-4H3/t26-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.458 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 431.576 g/mol  logS: -5.86116  SlogP: 6.3195  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109691  Sterimol/B1: 3.7659  Sterimol/B2: 5.23735  Sterimol/B3: 6.20114
  Sterimol/B4: 6.58022  Sterimol/L: 20.1701 
 
 Surface and Volume Properties
  Accessible surface: 766.112  Positive charged surface: 499.453  Negative charged surface: 266.659  Volume: 452.25
  Hydrophobic surface: 679.226  Hydrophilic surface: 86.886
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.