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PUBCHEM-ZINC04772312

 MMsINC code: MMs03168753
Type: Neutral
Formula: C17H25N3O
SMILES:   Oc1c2c(nc(C)c1CN(CC)CC)cc(N(C)C)cc2
InChI:   InChI=1/C17H25N3O/c1-6-20(7-2)11-15-12(3)18-16-10-13(19(4)5)8-9-14(16)17(15)21/h8-10H,6-7,11H2,1-5H3,(H,18,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.4948 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.407 g/mol  logS: -2.37814  SlogP: 3.42302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0665853  Sterimol/B1: 2.13582  Sterimol/B2: 2.51872  Sterimol/B3: 5.27389
  Sterimol/B4: 6.65727  Sterimol/L: 15.8943 
 
 Surface and Volume Properties
  Accessible surface: 542.148  Positive charged surface: 415.212  Negative charged surface: 122.301  Volume: 303.875
  Hydrophobic surface: 449.82  Hydrophilic surface: 92.328
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs03168754
PUBCHEM-ZINC04772312