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CHEMDIV-ZINC06794282

 MMsINC code: MMs01024727
Type: Neutral
Formula: C26H32N2O3
SMILES:   O(C)c1cc2n(Cc3ccccc3C)c(C(O)=O)c(c2cc1)CNC1CCCCCC1
InChI:   InChI=1/C26H32N2O3/c1-18-9-7-8-10-19(18)17-28-24-15-21(31-2)13-14-22(24)23(25(28)26(29)30)16-27-20-11-5-3-4-6-12-20/h7-10,13-15,20,27H,3-6,11-12,16-17H2,1-2H3,(H,29,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.72 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.553 g/mol  logS: -5.71017  SlogP: 6.05002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0970356  Sterimol/B1: 4.24096  Sterimol/B2: 4.32914  Sterimol/B3: 5.93366
  Sterimol/B4: 7.49191  Sterimol/L: 16.8538 
 
 Surface and Volume Properties
  Accessible surface: 696.835  Positive charged surface: 479.081  Negative charged surface: 212.609  Volume: 423.375
  Hydrophobic surface: 593.106  Hydrophilic surface: 103.729
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.