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COMGENEX-ZINC06735696

 MMsINC code: MMs01197878
Type: Neutral
Formula: C24H24N2O4
SMILES:   o1cccc1CNC(=O)CC(c1ccc(OC)cc1OC)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C24H24N2O4/c1-28-16-9-10-19(23(12-16)29-2)20(13-24(27)26-14-17-6-5-11-30-17)21-15-25-22-8-4-3-7-18(21)22/h3-12,15,20,25H,13-14H2,1-2H3,(H,26,27)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.1711 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.466 g/mol  logS: -5.02699  SlogP: 4.8829  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.204158  Sterimol/B1: 2.23299  Sterimol/B2: 3.10249  Sterimol/B3: 7.49416
  Sterimol/B4: 11.0323  Sterimol/L: 17.4842 
 
 Surface and Volume Properties
  Accessible surface: 709.462  Positive charged surface: 472.178  Negative charged surface: 234.849  Volume: 392.875
  Hydrophobic surface: 607.053  Hydrophilic surface: 102.409
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.