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COMGENEX-ZINC06733977

 MMsINC code: MMs01196770
Type: Neutral
Formula: C23H26N2O3
SMILES:   O1c2c(OC1)cccc2C(CC(=O)NCCC(C)C)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C23H26N2O3/c1-15(2)10-11-24-22(26)12-18(17-7-5-9-21-23(17)28-14-27-21)19-13-25-20-8-4-3-6-16(19)20/h3-9,13,15,18,25H,10-12,14H2,1-2H3,(H,24,26)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.2658 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.472 g/mol  logS: -4.92128  SlogP: 4.5809  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12952  Sterimol/B1: 4.65999  Sterimol/B2: 4.76973  Sterimol/B3: 4.85614
  Sterimol/B4: 6.00227  Sterimol/L: 18.1225 
 
 Surface and Volume Properties
  Accessible surface: 674.348  Positive charged surface: 454.965  Negative charged surface: 215.094  Volume: 378.375
  Hydrophobic surface: 516.966  Hydrophilic surface: 157.382
 
 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.