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PUBCHEM-ZINC01652491

 MMsINC code: MMs02817839
Type: Neutral
Formula: C22H26N2O2
SMILES:   O(C)c1cc-2c(CCc3c-2n(c2c3cc(OC)cc2)CCN(C)C)cc1
InChI:   InChI=1/C22H26N2O2/c1-23(2)11-12-24-21-10-8-17(26-4)14-20(21)18-9-6-15-5-7-16(25-3)13-19(15)22(18)24/h5,7-8,10,13-14H,6,9,11-12H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.756 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.462 g/mol  logS: -4.49497  SlogP: 4.25204  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0466116  Sterimol/B1: 2.35227  Sterimol/B2: 2.38004  Sterimol/B3: 4.10928
  Sterimol/B4: 10.4961  Sterimol/L: 17.5404 
 
 Surface and Volume Properties
  Accessible surface: 618.866  Positive charged surface: 491.919  Negative charged surface: 121.768  Volume: 357.75
  Hydrophobic surface: 593.778  Hydrophilic surface: 25.088
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs02817840
PUBCHEM-ZINC01652491