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PUBCHEM-ZINC03616424

 MMsINC code: MMs03023220
Type: Neutral
Formula: C21H29NO2
SMILES:   O(c1ccccc1OC(CN(CCC)CCC)C)c1ccccc1
InChI:   InChI=1/C21H29NO2/c1-4-15-22(16-5-2)17-18(3)23-20-13-9-10-14-21(20)24-19-11-7-6-8-12-19/h6-14,18H,4-5,15-17H2,1-3H3/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.281 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.468 g/mol  logS: -4.50103  SlogP: 5.3682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.455342  Sterimol/B1: 3.48252  Sterimol/B2: 5.66862  Sterimol/B3: 5.69663
  Sterimol/B4: 7.34882  Sterimol/L: 13.8074 
 
 Surface and Volume Properties
  Accessible surface: 596.311  Positive charged surface: 406.93  Negative charged surface: 189.381  Volume: 355.25
  Hydrophobic surface: 530.262  Hydrophilic surface: 66.049
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03023221
PUBCHEM-ZINC03616424