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CHEMBRIDGE-ZINC01592295

 MMsINC code: MMs00694721
Type: Neutral
Formula: C20H26N2O2
SMILES:   O(CC(O)CN1CCN(CC1)c1ccccc1)c1ccccc1C
InChI:   InChI=1/C20H26N2O2/c1-17-7-5-6-10-20(17)24-16-19(23)15-21-11-13-22(14-12-21)18-8-3-2-4-9-18/h2-10,19,23H,11-16H2,1H3/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=164.46 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.44 g/mol  logS: -3.16167  SlogP: 2.55692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0330834  Sterimol/B1: 2.23982  Sterimol/B2: 2.76249  Sterimol/B3: 4.0383
  Sterimol/B4: 6.71884  Sterimol/L: 20.3368 
 
 Surface and Volume Properties
  Accessible surface: 621.804  Positive charged surface: 424.901  Negative charged surface: 196.903  Volume: 338.125
  Hydrophobic surface: 569.625  Hydrophilic surface: 52.179
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00694722
CHEMBRIDGE-ZINC01592295