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CHEMBRIDGE-ZINC02886050

 MMsINC code: MMs00735793
Type: Neutral
Formula: C21H29NO2
SMILES:   O(CC)c1cc(ccc1OCC(C)C)CNCCc1ccccc1
InChI:   InChI=1/C21H29NO2/c1-4-23-21-14-19(10-11-20(21)24-16-17(2)3)15-22-13-12-18-8-6-5-7-9-18/h5-11,14,17,22H,4,12-13,15-16H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.9917 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.468 g/mol  logS: -4.11347  SlogP: 4.71877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0263112  Sterimol/B1: 2.38919  Sterimol/B2: 2.75562  Sterimol/B3: 3.7269
  Sterimol/B4: 9.23844  Sterimol/L: 20.5952 
 
 Surface and Volume Properties
  Accessible surface: 688.324  Positive charged surface: 484.395  Negative charged surface: 203.929  Volume: 357.875
  Hydrophobic surface: 595.546  Hydrophilic surface: 92.778
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00735794
CHEMBRIDGE-ZINC02886050