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COMGENEX-ZINC06704542

 MMsINC code: MMs01189059
Type: Neutral
Formula: C23H26N2O3
SMILES:   O1c2cc(ccc2OC1)C(CC(=O)NC(C)C)c1c2c(n(c1)CC)cccc2
InChI:   InChI=1/C23H26N2O3/c1-4-25-13-19(17-7-5-6-8-20(17)25)18(12-23(26)24-15(2)3)16-9-10-21-22(11-16)28-14-27-21/h5-11,13,15,18H,4,12,14H2,1-3H3,(H,24,26)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.0319 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.472 g/mol  logS: -4.2375  SlogP: 4.7029  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.279842  Sterimol/B1: 2.26559  Sterimol/B2: 2.71508  Sterimol/B3: 8.19008
  Sterimol/B4: 9.53131  Sterimol/L: 16.2765 
 
 Surface and Volume Properties
  Accessible surface: 670.178  Positive charged surface: 459.706  Negative charged surface: 208.163  Volume: 380.625
  Hydrophobic surface: 524.18  Hydrophilic surface: 145.998
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.