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PUBCHEM-ZINC03687360

 MMsINC code: MMs03041986
Type: Neutral
Formula: C22H28N2O2
SMILES:   O(CC)c1ccccc1-c1[nH]c2c(cc(OCC)cc2)c1CCCCN
InChI:   InChI=1/C22H28N2O2/c1-3-25-16-12-13-20-19(15-16)17(9-7-8-14-23)22(24-20)18-10-5-6-11-21(18)26-4-2/h5-6,10-13,15,24H,3-4,7-9,14,23H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.9611 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.478 g/mol  logS: -4.95507  SlogP: 4.91367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.207757  Sterimol/B1: 4.8669  Sterimol/B2: 4.88604  Sterimol/B3: 5.84454
  Sterimol/B4: 7.71227  Sterimol/L: 17.1917 
 
 Surface and Volume Properties
  Accessible surface: 682.565  Positive charged surface: 492.472  Negative charged surface: 185.736  Volume: 370.625
  Hydrophobic surface: 539.472  Hydrophilic surface: 143.093
 
 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


MMs03041987
PUBCHEM-ZINC03687360