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PUBCHEM-ZINC04714166

 MMsINC code: MMs03162305
Type: Neutral
Formula: C22H28N2O3
SMILES:   O(C)c1cc(NC(=O)C2N(CCCC2)CCc2ccccc2)ccc1OC
InChI:   InChI=1/C22H28N2O3/c1-26-20-12-11-18(16-21(20)27-2)23-22(25)19-10-6-7-14-24(19)15-13-17-8-4-3-5-9-17/h3-5,8-9,11-12,16,19H,6-7,10,13-15H2,1-2H3,(H,23,25)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.668 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.477 g/mol  logS: -4.16914  SlogP: 3.73947  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.173416  Sterimol/B1: 2.0603  Sterimol/B2: 6.90941  Sterimol/B3: 7.31878
  Sterimol/B4: 7.50692  Sterimol/L: 15.0617 
 
 Surface and Volume Properties
  Accessible surface: 678.267  Positive charged surface: 501.443  Negative charged surface: 176.824  Volume: 374.25
  Hydrophobic surface: 635.997  Hydrophilic surface: 42.27
 
 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


MMs03162306
PUBCHEM-ZINC04714166