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CHEMDIV-ZINC06657745

 MMsINC code: MMs00999071
Type: Neutral
Formula: C26H28N2O3
SMILES:   O(Cc1nc2c(n1CCCCOc1cc(ccc1)C)cccc2)c1ccccc1OC
InChI:   InChI=1/C26H28N2O3/c1-20-10-9-11-21(18-20)30-17-8-7-16-28-23-13-4-3-12-22(23)27-26(28)19-31-25-15-6-5-14-24(25)29-2/h3-6,9-15,18H,7-8,16-17,19H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.076 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.521 g/mol  logS: -6.12125  SlogP: 6.32432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128452  Sterimol/B1: 3.31581  Sterimol/B2: 5.97057  Sterimol/B3: 6.30058
  Sterimol/B4: 8.98513  Sterimol/L: 18.3269 
 
 Surface and Volume Properties
  Accessible surface: 768.677  Positive charged surface: 494.22  Negative charged surface: 274.457  Volume: 423
  Hydrophobic surface: 723.335  Hydrophilic surface: 45.342
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.