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CHEMBRIDGE-ZINC02867724

 MMsINC code: MMs00729802
Type: Neutral
Formula: C28H28N2O3
SMILES:   O(C)c1ccc(OC)cc1-c1nc2c(cccc2)c(c1)C(=O)NC(CCc1ccccc1)C
InChI:   InChI=1/C28H28N2O3/c1-19(13-14-20-9-5-4-6-10-20)29-28(31)23-18-26(30-25-12-8-7-11-22(23)25)24-17-21(32-2)15-16-27(24)33-3/h4-12,15-19H,13-14H2,1-3H3,(H,29,31)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.296 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 440.543 g/mol  logS: -6.97384  SlogP: 5.67007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0630285  Sterimol/B1: 2.21927  Sterimol/B2: 4.81378  Sterimol/B3: 5.77948
  Sterimol/B4: 10.6324  Sterimol/L: 18.0853 
 
 Surface and Volume Properties
  Accessible surface: 764.658  Positive charged surface: 493.223  Negative charged surface: 260.297  Volume: 441.25
  Hydrophobic surface: 693.7  Hydrophilic surface: 70.958
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.