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PUBCHEM-ZINC05818682

 MMsINC code: MMs03397832
Type: Neutral
Formula: C18H25N3O3
SMILES:   O(C)c1ccc(OC)cc1C(O)CN1CCc2n(C)c(nc2C1)C
InChI:   InChI=1/C18H25N3O3/c1-12-19-15-10-21(8-7-16(15)20(12)2)11-17(22)14-9-13(23-3)5-6-18(14)24-4/h5-6,9,17,22H,7-8,10-11H2,1-4H3/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.553 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.416 g/mol  logS: -1.90268  SlogP: 2.55849  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0485646  Sterimol/B1: 2.39089  Sterimol/B2: 4.0807  Sterimol/B3: 4.85733
  Sterimol/B4: 5.6046  Sterimol/L: 17.7626 
 
 Surface and Volume Properties
  Accessible surface: 607.948  Positive charged surface: 490.065  Negative charged surface: 117.883  Volume: 330.125
  Hydrophobic surface: 529.99  Hydrophilic surface: 77.958
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs03397833
PUBCHEM-ZINC05818682