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CHEMBLOCK-ZINC01086613

 MMsINC code: MMs00515735
Type: Neutral
Formula: C26H24N2O3
SMILES:   O(C)c1ccc(cc1)C1N(CCc2c1[nH]c1c2cccc1)C(=O)c1ccc(OC)cc1
InChI:   InChI=1/C26H24N2O3/c1-30-19-11-7-17(8-12-19)25-24-22(21-5-3-4-6-23(21)27-24)15-16-28(25)26(29)18-9-13-20(31-2)14-10-18/h3-14,25,27H,15-16H2,1-2H3/t25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.15 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.489 g/mol  logS: -5.68827  SlogP: 5.06847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.299105  Sterimol/B1: 2.48005  Sterimol/B2: 4.91016  Sterimol/B3: 5.35983
  Sterimol/B4: 11.8252  Sterimol/L: 16.2547 
 
 Surface and Volume Properties
  Accessible surface: 682.773  Positive charged surface: 446.411  Negative charged surface: 230.955  Volume: 399.75
  Hydrophobic surface: 614.371  Hydrophilic surface: 68.402
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0
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Ions/Tautomers related molecules: no related molecules available.