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NIH-ZINC04093377

 MMsINC code: MMs02530957
Type: Neutral
Formula: C26H28N4O5
SMILES:   O(C)c1ccccc1N(C(=O)CCC(=O)Nc1ncccc1)CC(=O)NCc1ccc(OC)cc1
InChI:   InChI=1/C26H28N4O5/c1-34-20-12-10-19(11-13-20)17-28-25(32)18-30(21-7-3-4-8-22(21)35-2)26(33)15-14-24(31)29-23-9-5-6-16-27-23/h3-13,16H,14-15,17-18H2,1-2H3,(H,28,32)(H,27,29,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.054 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 476.533 g/mol  logS: -4.3356  SlogP: 3.4335  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0519419  Sterimol/B1: 3.11089  Sterimol/B2: 4.19547  Sterimol/B3: 5.21119
  Sterimol/B4: 9.54579  Sterimol/L: 24.3869 
 
 Surface and Volume Properties
  Accessible surface: 822.353  Positive charged surface: 588.891  Negative charged surface: 233.463  Volume: 454.5
  Hydrophobic surface: 691.495  Hydrophilic surface: 130.858
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.