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CHEMBRIDGE-ZINC01227165

 MMsINC code: MMs00691002
Type: Neutral
Formula: C22H30N2O2
SMILES:   O(CC)c1ccccc1N1CCN(CC1)Cc1ccc(OC)c(C)c1C
InChI:   InChI=1/C22H30N2O2/c1-5-26-22-9-7-6-8-20(22)24-14-12-23(13-15-24)16-19-10-11-21(25-4)18(3)17(19)2/h6-11H,5,12-16H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=172.174 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.494 g/mol  logS: -4.18928  SlogP: 4.29934  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11319  Sterimol/B1: 2.1392  Sterimol/B2: 3.66768  Sterimol/B3: 4.87534
  Sterimol/B4: 8.0484  Sterimol/L: 17.1369 
 
 Surface and Volume Properties
  Accessible surface: 658.129  Positive charged surface: 501.089  Negative charged surface: 157.04  Volume: 373.75
  Hydrophobic surface: 612.785  Hydrophilic surface: 45.344
 
 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


MMs00691003
CHEMBRIDGE-ZINC01227165