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CHEMDIV-ZINC06794069

 MMsINC code: MMs01024648
Type: Neutral
Formula: C26H30N2O3
SMILES:   O(C)c1ccc(cc1)Cn1c2c(cccc2)c(CNCCC=2CCCCC=2)c1C(O)=O
InChI:   InChI=1/C26H30N2O3/c1-31-21-13-11-20(12-14-21)18-28-24-10-6-5-9-22(24)23(25(28)26(29)30)17-27-16-15-19-7-3-2-4-8-19/h5-7,9-14,27H,2-4,8,15-18H2,1H3,(H,29,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.8562 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.537 g/mol  logS: -5.21724  SlogP: 5.9093  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0485634  Sterimol/B1: 2.15741  Sterimol/B2: 3.78041  Sterimol/B3: 6.05391
  Sterimol/B4: 7.76165  Sterimol/L: 21.313 
 
 Surface and Volume Properties
  Accessible surface: 730.886  Positive charged surface: 508.814  Negative charged surface: 217.306  Volume: 425.625
  Hydrophobic surface: 612.129  Hydrophilic surface: 118.757
 
 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.