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PUBCHEM-ZINC00874733

 MMsINC code: MMs02740579
Type: Neutral
Formula: C17H17N3O
SMILES:   o1nc(nc1-c1ccccc1C)CCNc1ccccc1
InChI:   InChI=1/C17H17N3O/c1-13-7-5-6-10-15(13)17-19-16(20-21-17)11-12-18-14-8-3-2-4-9-14/h2-10,18H,11-12H2,1H3

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Potential Energy
Epot(MMFF94)=88.9219 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.343 g/mol  logS: -5.28348  SlogP: 3.69959  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0685799  Sterimol/B1: 2.38211  Sterimol/B2: 2.58928  Sterimol/B3: 5.14782
  Sterimol/B4: 5.69812  Sterimol/L: 17.6436 
 
 Surface and Volume Properties
  Accessible surface: 545.455  Positive charged surface: 324.162  Negative charged surface: 221.293  Volume: 280.875
  Hydrophobic surface: 477.632  Hydrophilic surface: 67.823
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.