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COMGENEX-ZINC06739535

 MMsINC code: MMs01198414
Type: Neutral
Formula: C23H26N2O3
SMILES:   O1c2cc(ccc2OC1)C(CC(=O)NC(C)C)c1c2c([nH]c1)c(ccc2)CC
InChI:   InChI=1/C23H26N2O3/c1-4-15-6-5-7-17-19(12-24-23(15)17)18(11-22(26)25-14(2)3)16-8-9-20-21(10-16)28-13-27-20/h5-10,12,14,18,24H,4,11,13H2,1-3H3,(H,25,26)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.2541 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.472 g/mol  logS: -4.69197  SlogP: 4.50557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142864  Sterimol/B1: 3.0874  Sterimol/B2: 3.84722  Sterimol/B3: 6.23203
  Sterimol/B4: 9.24311  Sterimol/L: 16.6782 
 
 Surface and Volume Properties
  Accessible surface: 668.599  Positive charged surface: 450.172  Negative charged surface: 214.437  Volume: 378.25
  Hydrophobic surface: 490.706  Hydrophilic surface: 177.893
 
 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.