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NCID-ZINC01567690

 MMsINC code: MMs02228690
Type: Neutral
Formula: C20H28N2O3
SMILES:   O(C)c1ccc(cc1)CNc1cc(ccc1O)C(O)CNC(C)(C)C
InChI:   InChI=1/C20H28N2O3/c1-20(2,3)22-13-19(24)15-7-10-18(23)17(11-15)21-12-14-5-8-16(25-4)9-6-14/h5-11,19,21-24H,12-13H2,1-4H3/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.26 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.455 g/mol  logS: -3.15726  SlogP: 3.7963  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0535368  Sterimol/B1: 2.16894  Sterimol/B2: 2.81167  Sterimol/B3: 4.33525
  Sterimol/B4: 8.4633  Sterimol/L: 19.2975 
 
 Surface and Volume Properties
  Accessible surface: 664.766  Positive charged surface: 458.712  Negative charged surface: 206.054  Volume: 356.375
  Hydrophobic surface: 490.504  Hydrophilic surface: 174.262
 
 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


MMs02228691
NCID-ZINC01567690