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CHEMDIV-ZINC06940952

 MMsINC code: MMs01066120
Type: Neutral
Formula: C23H24N2O4
SMILES:   O1CCCC1CNC(=O)c1ccc(cc1)-c1oc(C)c(n1)COc1ccccc1
InChI:   InChI=1/C23H24N2O4/c1-16-21(15-28-19-6-3-2-4-7-19)25-23(29-16)18-11-9-17(10-12-18)22(26)24-14-20-8-5-13-27-20/h2-4,6-7,9-12,20H,5,8,13-15H2,1H3,(H,24,26)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.0405 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.455 g/mol  logS: -6.01081  SlogP: 4.40422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0222141  Sterimol/B1: 2.22952  Sterimol/B2: 3.66016  Sterimol/B3: 3.70144
  Sterimol/B4: 8.31451  Sterimol/L: 21.6459 
 
 Surface and Volume Properties
  Accessible surface: 728.239  Positive charged surface: 467.162  Negative charged surface: 261.077  Volume: 383.75
  Hydrophobic surface: 637.054  Hydrophilic surface: 91.185
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.