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IBS-ZINC05345945

 MMsINC code: MMs01941623
Type: Neutral
Formula: C26H24N2O3
SMILES:   O(C)c1ccc(cc1)C(N(C(=O)C(=O)c1c2c([nH]c1)cccc2)C)Cc1ccccc1
InChI:   InChI=1/C26H24N2O3/c1-28(26(30)25(29)22-17-27-23-11-7-6-10-21(22)23)24(16-18-8-4-3-5-9-18)19-12-14-20(31-2)15-13-19/h3-15,17,24,27H,16H2,1-2H3/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.095 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.489 g/mol  logS: -5.69392  SlogP: 4.89707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0995998  Sterimol/B1: 2.17805  Sterimol/B2: 5.06868  Sterimol/B3: 6.19286
  Sterimol/B4: 7.39929  Sterimol/L: 18.7984 
 
 Surface and Volume Properties
  Accessible surface: 684.354  Positive charged surface: 409.857  Negative charged surface: 269.076  Volume: 408
  Hydrophobic surface: 601.288  Hydrophilic surface: 83.066
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.