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ENAMINE-ZINC05935083

 MMsINC code: MMs01645582
Type: Ionized
Formula: C20H27N2O4+
SMILES:   o1cccc1C([NH+]1CCCCC1)CNC(=O)c1cc(OC)cc(OC)c1
InChI:   InChI=1/C20H26N2O4/c1-24-16-11-15(12-17(13-16)25-2)20(23)21-14-18(19-7-6-10-26-19)22-8-4-3-5-9-22/h6-7,10-13,18H,3-5,8-9,14H2,1-2H3,(H,21,23)/p+1/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.3628 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.446 g/mol  logS: -3.77889  SlogP: 1.9322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0733026  Sterimol/B1: 2.46459  Sterimol/B2: 3.62186  Sterimol/B3: 4.81578
  Sterimol/B4: 8.01817  Sterimol/L: 16.4702 
 
 Surface and Volume Properties
  Accessible surface: 645.304  Positive charged surface: 498.813  Negative charged surface: 146.49  Volume: 359.25
  Hydrophobic surface: 590.908  Hydrophilic surface: 54.396
 
 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:


MMs01645581
ENAMINE-ZINC05935083