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CHEMBRIDGE-ZINC05027774

 MMsINC code: MMs00828777
Type: Neutral
Formula: C22H30N2O4
SMILES:   O(CC(=O)NC(C)c1ccccc1)c1ccc(cc1OC)CNC(CC)CO
InChI:   InChI=1/C22H30N2O4/c1-4-19(14-25)23-13-17-10-11-20(21(12-17)27-3)28-15-22(26)24-16(2)18-8-6-5-7-9-18/h5-12,16,19,23,25H,4,13-15H2,1-3H3,(H,24,26)/t16-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.133 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.492 g/mol  logS: -3.82026  SlogP: 3.1738  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0370087  Sterimol/B1: 2.67748  Sterimol/B2: 2.86594  Sterimol/B3: 5.00129
  Sterimol/B4: 9.06055  Sterimol/L: 21.4632 
 
 Surface and Volume Properties
  Accessible surface: 740.067  Positive charged surface: 519.181  Negative charged surface: 220.886  Volume: 392.375
  Hydrophobic surface: 582.767  Hydrophilic surface: 157.3
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00828778
CHEMBRIDGE-ZINC05027774