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PUBCHEM-ZINC01651456

 MMsINC code: MMs02817802
Type: Neutral
Formula: C22H26N2O2
SMILES:   O(C)c1c2CCc3c(n(c4c3cc(OC)cc4)CCN(C)C)-c2ccc1
InChI:   InChI=1/C22H26N2O2/c1-23(2)12-13-24-20-11-8-15(25-3)14-19(20)18-10-9-16-17(22(18)24)6-5-7-21(16)26-4/h5-8,11,14H,9-10,12-13H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.254 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.462 g/mol  logS: -4.18152  SlogP: 4.25204  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0469853  Sterimol/B1: 2.34834  Sterimol/B2: 3.00907  Sterimol/B3: 4.10326
  Sterimol/B4: 9.67055  Sterimol/L: 16.6935 
 
 Surface and Volume Properties
  Accessible surface: 618.453  Positive charged surface: 495.36  Negative charged surface: 117.914  Volume: 358.125
  Hydrophobic surface: 598.252  Hydrophilic surface: 20.201
 
 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


MMs02817803
PUBCHEM-ZINC01651456