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ENAMINE-ZINC05935083

 MMsINC code: MMs01645581
Type: Neutral
Formula: C20H26N2O4
SMILES:   o1cccc1C(N1CCCCC1)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)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.7156 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.438 g/mol  logS: -3.80328  SlogP: 3.3493  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0801021  Sterimol/B1: 3.31232  Sterimol/B2: 3.56491  Sterimol/B3: 4.87203
  Sterimol/B4: 6.63402  Sterimol/L: 17.4788 
 
 Surface and Volume Properties
  Accessible surface: 642.694  Positive charged surface: 469.671  Negative charged surface: 173.023  Volume: 353.25
  Hydrophobic surface: 584.382  Hydrophilic surface: 58.312
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs01645582
ENAMINE-ZINC05935083