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IBS-ZINC01777814

 MMsINC code: MMs01774288
Type: Neutral
Formula: C26H30N2O4
SMILES:   O(C(=O)c1ccc(Nc2c3c(ncc2C(OCC)=O)c(ccc3)C)cc1)CCCCCC
InChI:   InChI=1/C26H30N2O4/c1-4-6-7-8-16-32-25(29)19-12-14-20(15-13-19)28-24-21-11-9-10-18(3)23(21)27-17-22(24)26(30)31-5-2/h9-15,17H,4-8,16H2,1-3H3,(H,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.227 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 434.536 g/mol  logS: -6.91952  SlogP: 6.20062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122421  Sterimol/B1: 2.52946  Sterimol/B2: 6.27701  Sterimol/B3: 7.9828
  Sterimol/B4: 8.34996  Sterimol/L: 20.4864 
 
 Surface and Volume Properties
  Accessible surface: 801.114  Positive charged surface: 569.45  Negative charged surface: 228.95  Volume: 434.875
  Hydrophobic surface: 667.246  Hydrophilic surface: 133.868
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.