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ENAMINE-ZINC03432804

 MMsINC code: MMs01438641
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.1204 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: 0.0610789  Sterimol/B1: 3.29677  Sterimol/B2: 3.90279  Sterimol/B3: 4.39249
  Sterimol/B4: 7.28464  Sterimol/L: 20.247 
 
 Surface and Volume Properties
  Accessible surface: 669.4  Positive charged surface: 491.023  Negative charged surface: 172.743  Volume: 390.875
  Hydrophobic surface: 607.982  Hydrophilic surface: 61.418
 
 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:


MMs01438640
ENAMINE-ZINC03432804