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ENAMINE-ZINC04513667

 MMsINC code: MMs01544442
Type: Neutral
Formula: C17H17N3O
SMILES:   o1c(nnc1CNc1cccc(C)c1C)-c1ccccc1
InChI:   InChI=1/C17H17N3O/c1-12-7-6-10-15(13(12)2)18-11-16-19-20-17(21-16)14-8-4-3-5-9-14/h3-10,18H,11H2,1-2H3

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Potential Energy
Epot(MMFF94)=88.8151 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.343 g/mol  logS: -5.38248  SlogP: 4.23194  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0549776  Sterimol/B1: 2.51452  Sterimol/B2: 3.78436  Sterimol/B3: 4.08909
  Sterimol/B4: 5.98318  Sterimol/L: 17.2429 
 
 Surface and Volume Properties
  Accessible surface: 548.173  Positive charged surface: 307.319  Negative charged surface: 240.854  Volume: 282.125
  Hydrophobic surface: 467.876  Hydrophilic surface: 80.297
 
 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.