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PUBCHEM-ZINC03702396

 MMsINC code: MMs03049324
Type: Neutral
Formula: C21H27NO3
SMILES:   O(C)c1cc2c(cc1OC)CCNC2c1cc(OCC(C)C)ccc1
InChI:   InChI=1/C21H27NO3/c1-14(2)13-25-17-7-5-6-16(10-17)21-18-12-20(24-4)19(23-3)11-15(18)8-9-22-21/h5-7,10-12,14,21-22H,8-9,13H2,1-4H3/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.011 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.451 g/mol  logS: -3.95904  SlogP: 4.06917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0660834  Sterimol/B1: 3.93438  Sterimol/B2: 4.21856  Sterimol/B3: 5.55027
  Sterimol/B4: 5.57701  Sterimol/L: 17.2256 
 
 Surface and Volume Properties
  Accessible surface: 621.151  Positive charged surface: 478.766  Negative charged surface: 142.385  Volume: 354
  Hydrophobic surface: 544.484  Hydrophilic surface: 76.667
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs03049325
PUBCHEM-ZINC03702396