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ENAMINE-ZINC03432800

 MMsINC code: MMs01438638
Type: Ionized
Formula: C23H27N2O4+
SMILES:   o1c2c(cccc2)c(C)c1C(=O)NCC([NH+]1CCOCC1)c1ccc(OC)cc1
InChI:   InChI=1/C23H26N2O4/c1-16-19-5-3-4-6-21(19)29-22(16)23(26)24-15-20(25-11-13-28-14-12-25)17-7-9-18(27-2)10-8-17/h3-10,20H,11-15H2,1-2H3,(H,24,26)/p+1/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.9515 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.479 g/mol  logS: -5.27299  SlogP: 2.23152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136563  Sterimol/B1: 2.31599  Sterimol/B2: 4.46316  Sterimol/B3: 6.98068
  Sterimol/B4: 7.31174  Sterimol/L: 17.4781 
 
 Surface and Volume Properties
  Accessible surface: 667.722  Positive charged surface: 494.896  Negative charged surface: 167.689  Volume: 391.875
  Hydrophobic surface: 592.914  Hydrophilic surface: 74.808
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01438637
ENAMINE-ZINC03432800