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PUBCHEM-ZINC03702264

 MMsINC code: MMs03049256
Type: Neutral
Formula: C21H27NO3
SMILES:   O(C)c1cc2c(cc1OC)CCNC2c1ccc(OCC(C)C)cc1
InChI:   InChI=1/C21H27NO3/c1-14(2)13-25-17-7-5-15(6-8-17)21-18-12-20(24-4)19(23-3)11-16(18)9-10-22-21/h5-8,11-12,14,21-22H,9-10,13H2,1-4H3/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.587 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: 0.113223  Sterimol/B1: 2.54243  Sterimol/B2: 5.43657  Sterimol/B3: 6.16419
  Sterimol/B4: 6.23935  Sterimol/L: 17.1779 
 
 Surface and Volume Properties
  Accessible surface: 626.446  Positive charged surface: 487.53  Negative charged surface: 138.916  Volume: 351.625
  Hydrophobic surface: 548.194  Hydrophilic surface: 78.252
 
 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


MMs03049257
PUBCHEM-ZINC03702264