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PUBCHEM-ZINC03690151

 MMsINC code: MMs03043451
Type: Neutral
Formula: C22H28N2O2
SMILES:   O(CC)c1ccccc1-c1[nH]c2c(cc(OC)cc2C)c1CCCCN
InChI:   InChI=1/C22H28N2O2/c1-4-26-20-11-6-5-10-18(20)22-17(9-7-8-12-23)19-14-16(25-3)13-15(2)21(19)24-22/h5-6,10-11,13-14,24H,4,7-9,12,23H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.3377 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.478 g/mol  logS: -4.78833  SlogP: 4.83199  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.269977  Sterimol/B1: 2.23324  Sterimol/B2: 2.60463  Sterimol/B3: 8.82438
  Sterimol/B4: 9.50335  Sterimol/L: 14.7315 
 
 Surface and Volume Properties
  Accessible surface: 676.163  Positive charged surface: 496.307  Negative charged surface: 175.382  Volume: 370.625
  Hydrophobic surface: 559.555  Hydrophilic surface: 116.608
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs03043452
PUBCHEM-ZINC03690151