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CHEMDIV-ZINC06795071

MMsINC code: MMs01024998

Type: Neutral
Formula: C21H24N2O5
SMILES:   O(C)c1ccc(OC)cc1CNCc1c2c(n(C)c1C(O)=O)cc(OC)cc2
InChI:   InChI=1/C21H24N2O5/c1-23-18-10-15(27-3)5-7-16(18)17(20(23)21(24)25)12-22-11-13-9-14(26-2)6-8-19(13)28-4/h5-10,22H,11-12H2,1-4H3,(H,24,25)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=84.7711 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.432 g/mol  logS: -3.35065  SlogP: 4.0841  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0803256  Sterimol/B1: 2.31389  Sterimol/B2: 3.78308  Sterimol/B3: 5.22627
  Sterimol/B4: 8.75042  Sterimol/L: 16.4632 
 
 Surface and Volume Properties
  Accessible surface: 663.101  Positive charged surface: 519.773  Negative charged surface: 138.578  Volume: 367
  Hydrophobic surface: 545.742  Hydrophilic surface: 117.359
 
 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: 1

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Ions/Tautomers related molecules: no related molecules available.