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CHEMDIV-ZINC00671020

 MMsINC code: MMs00856790
Type: Neutral
Formula: C28H28N2O4
SMILES:   O(C)c1cc(ccc1OC)CCNC(=O)c1cc(nc2c1cccc2)-c1ccc(OCC)cc1
InChI:   InChI=1/C28H28N2O4/c1-4-34-21-12-10-20(11-13-21)25-18-23(22-7-5-6-8-24(22)30-25)28(31)29-16-15-19-9-14-26(32-2)27(17-19)33-3/h5-14,17-18H,4,15-16H2,1-3H3,(H,29,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=144.17 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 456.542 g/mol  logS: -6.82245  SlogP: 5.29017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.057352  Sterimol/B1: 2.46929  Sterimol/B2: 3.8054  Sterimol/B3: 5.69739
  Sterimol/B4: 13.9732  Sterimol/L: 20.8435 
 
 Surface and Volume Properties
  Accessible surface: 817.684  Positive charged surface: 549.671  Negative charged surface: 256.361  Volume: 450.25
  Hydrophobic surface: 713.404  Hydrophilic surface: 104.28
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 0
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Ions/Tautomers related molecules: no related molecules available.