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ENAMINE-ZINC05262014

 MMsINC code: MMs01603328
Type: Tautomer
Formula: C23H25N3O3
SMILES:   O1CCN(CC1)C(=O)\C(=C\c1ccccc1OC(C)C)\c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C23H25N3O3/c1-16(2)29-21-10-6-3-7-17(21)15-18(23(27)26-11-13-28-14-12-26)22-24-19-8-4-5-9-20(19)25-22/h3-10,15-16H,11-14H2,1-2H3,(H,24,25)/b18-15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.956 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.471 g/mol  logS: -4.95613  SlogP: 3.7495  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.195053  Sterimol/B1: 4.18237  Sterimol/B2: 4.32948  Sterimol/B3: 6.58071
  Sterimol/B4: 6.81934  Sterimol/L: 14.8283 
 
 Surface and Volume Properties
  Accessible surface: 660.234  Positive charged surface: 441.587  Negative charged surface: 218.647  Volume: 383.875
  Hydrophobic surface: 550.399  Hydrophilic surface: 109.835
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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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Parent related molecule:


MMs01603327
ENAMINE-ZINC05262014