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PUBCHEM-ZINC05309770

 MMsINC code: MMs03236758
Type: Neutral
Formula: C17H19N3O
SMILES:   Oc1ccccc1C(n1nnc2c1cccc2)CCCC
InChI:   InChI=1/C17H19N3O/c1-2-3-10-15(13-8-4-7-12-17(13)21)20-16-11-6-5-9-14(16)18-19-20/h4-9,11-12,15,21H,2-3,10H2,1H3/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=58.8254 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.359 g/mol  logS: -4.01604  SlogP: 4.012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.196371  Sterimol/B1: 2.30317  Sterimol/B2: 4.02252  Sterimol/B3: 4.2387
  Sterimol/B4: 8.62057  Sterimol/L: 14.3398 
 
 Surface and Volume Properties
  Accessible surface: 529.471  Positive charged surface: 313.939  Negative charged surface: 215.532  Volume: 285
  Hydrophobic surface: 424.666  Hydrophilic surface: 104.805
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.