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IBS-ZINC05304319

 MMsINC code: MMs01937448
Type: Neutral
Formula: C19H24N2O4
SMILES:   O(CC(=O)N)c1ccc(cc1OC)CNCCc1ccc(OC)cc1
InChI:   InChI=1/C19H24N2O4/c1-23-16-6-3-14(4-7-16)9-10-21-12-15-5-8-17(18(11-15)24-2)25-13-19(20)22/h3-8,11,21H,9-10,12-13H2,1-2H3,(H2,20,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.871 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.411 g/mol  logS: -3.38445  SlogP: 2.16657  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0201019  Sterimol/B1: 3.19389  Sterimol/B2: 3.35419  Sterimol/B3: 4.74941
  Sterimol/B4: 5.63846  Sterimol/L: 22.5112 
 
 Surface and Volume Properties
  Accessible surface: 676.926  Positive charged surface: 495.609  Negative charged surface: 181.317  Volume: 342
  Hydrophobic surface: 515.156  Hydrophilic surface: 161.77
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01937449
IBS-ZINC05304319