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PUBCHEM-ZINC05357231

 MMsINC code: MMs03247403
Type: Neutral
Formula: C21H26N2O3
SMILES:   O(CC(O)CNC(Cc1ccc(O)cc1)(C)C)c1c2c([nH]cc2)ccc1
InChI:   InChI=1/C21H26N2O3/c1-21(2,12-15-6-8-16(24)9-7-15)23-13-17(25)14-26-20-5-3-4-19-18(20)10-11-22-19/h3-11,17,22-25H,12-14H2,1-2H3/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.377 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.45 g/mol  logS: -3.4114  SlogP: 3.22407  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0396117  Sterimol/B1: 2.4539  Sterimol/B2: 4.36966  Sterimol/B3: 4.68826
  Sterimol/B4: 4.85305  Sterimol/L: 21.1645 
 
 Surface and Volume Properties
  Accessible surface: 647.104  Positive charged surface: 403.296  Negative charged surface: 238.44  Volume: 355.625
  Hydrophobic surface: 458.222  Hydrophilic surface: 188.882
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs03247404
PUBCHEM-ZINC05357231