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CHEMDIV-ZINC02934254

 MMsINC code: MMs00893995
Type: Neutral
Formula: C21H24N2O5
SMILES:   O1c2c(N(CC(=O)NCc3cc(OC)ccc3OC)C(=O)C1CC)cccc2
InChI:   InChI=1/C21H24N2O5/c1-4-17-21(25)23(16-7-5-6-8-19(16)28-17)13-20(24)22-12-14-11-15(26-2)9-10-18(14)27-3/h5-11,17H,4,12-13H2,1-3H3,(H,22,24)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.903 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.432 g/mol  logS: -4.25041  SlogP: 2.7906  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0319282  Sterimol/B1: 2.64015  Sterimol/B2: 3.76755  Sterimol/B3: 4.35499
  Sterimol/B4: 7.3464  Sterimol/L: 18.6465 
 
 Surface and Volume Properties
  Accessible surface: 668.686  Positive charged surface: 470.271  Negative charged surface: 198.415  Volume: 366.375
  Hydrophobic surface: 544.161  Hydrophilic surface: 124.525
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.