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CHEMDIV-ZINC06820594

 MMsINC code: MMs01043741
Type: Neutral
Formula: C18H25N3O3
SMILES:   o1nc(nc1CCC(=O)NCCCOC(C)C)-c1ccc(cc1)C
InChI:   InChI=1/C18H25N3O3/c1-13(2)23-12-4-11-19-16(22)9-10-17-20-18(21-24-17)15-7-5-14(3)6-8-15/h5-8,13H,4,9-12H2,1-3H3,(H,19,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.2883 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.416 g/mol  logS: -4.746  SlogP: 2.90889  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0232899  Sterimol/B1: 2.23715  Sterimol/B2: 3.35043  Sterimol/B3: 3.64064
  Sterimol/B4: 6.30433  Sterimol/L: 23.4901 
 
 Surface and Volume Properties
  Accessible surface: 674.602  Positive charged surface: 456.548  Negative charged surface: 218.054  Volume: 335.75
  Hydrophobic surface: 529.904  Hydrophilic surface: 144.698
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: no related molecules available.