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CHEMDIV-ZINC06795026

 MMsINC code: MMs01024984
Type: Neutral
Formula: C24H30N2O5
SMILES:   O(CC)c1cc(ccc1OCC)CCNCc1c2c(n(C)c1C(O)=O)cc(OC)cc2
InChI:   InChI=1/C24H30N2O5/c1-5-30-21-10-7-16(13-22(21)31-6-2)11-12-25-15-19-18-9-8-17(29-4)14-20(18)26(3)23(19)24(27)28/h7-10,13-14,25H,5-6,11-12,15H2,1-4H3,(H,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.9192 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.513 g/mol  logS: -4.06654  SlogP: 4.64037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0196949  Sterimol/B1: 2.46608  Sterimol/B2: 2.96804  Sterimol/B3: 3.85291
  Sterimol/B4: 9.23834  Sterimol/L: 20.6578 
 
 Surface and Volume Properties
  Accessible surface: 775.964  Positive charged surface: 570.804  Negative charged surface: 199.813  Volume: 421.625
  Hydrophobic surface: 609.235  Hydrophilic surface: 166.729
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.