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PUBCHEM-ZINC01846388

 MMsINC code: MMs02824138
Type: Neutral
Formula: C20H24N2O3
SMILES:   O(CC(O)CNC(C)C)C1N(C(=O)c2c1cccc2)c1ccccc1
InChI:   InChI=1/C20H24N2O3/c1-14(2)21-12-16(23)13-25-20-18-11-7-6-10-17(18)19(24)22(20)15-8-4-3-5-9-15/h3-11,14,16,20-21,23H,12-13H2,1-2H3/t16-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.5538 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.423 g/mol  logS: -3.61347  SlogP: 2.8166  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0731679  Sterimol/B1: 3.05233  Sterimol/B2: 4.24871  Sterimol/B3: 5.89302
  Sterimol/B4: 6.29427  Sterimol/L: 16.8445 
 
 Surface and Volume Properties
  Accessible surface: 618.257  Positive charged surface: 389.242  Negative charged surface: 229.014  Volume: 343.5
  Hydrophobic surface: 492.868  Hydrophilic surface: 125.389
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02824139
PUBCHEM-ZINC01846388