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PUBCHEM-ZINC03688258

 MMsINC code: MMs03042612
Type: Neutral
Formula: C22H28N2O2
SMILES:   O(C)c1ccc(OC)cc1-c1[nH]c2c(c1CCCCN)c(cc(c2)C)C
InChI:   InChI=1/C22H28N2O2/c1-14-11-15(2)21-17(7-5-6-10-23)22(24-19(21)12-14)18-13-16(25-3)8-9-20(18)26-4/h8-9,11-13,24H,5-7,10,23H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.6945 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.478 g/mol  logS: -5.24849  SlogP: 4.75031  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.216371  Sterimol/B1: 2.63882  Sterimol/B2: 3.70001  Sterimol/B3: 6.80133
  Sterimol/B4: 9.82592  Sterimol/L: 15.8371 
 
 Surface and Volume Properties
  Accessible surface: 659.589  Positive charged surface: 499.454  Negative charged surface: 155.269  Volume: 369
  Hydrophobic surface: 557.444  Hydrophilic surface: 102.145
 
 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


MMs03042613
PUBCHEM-ZINC03688258