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ENAMINE-ZINC05031877

 MMsINC code: MMs01577621
Type: Neutral
Formula: C17H25N3O
SMILES:   o1c(nnc1CN(CC(C)C)CC(C)C)-c1ccccc1
InChI:   InChI=1/C17H25N3O/c1-13(2)10-20(11-14(3)4)12-16-18-19-17(21-16)15-8-6-5-7-9-15/h5-9,13-14H,10-12H2,1-4H3

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Potential Energy
Epot(MMFF94)=82.0051 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.407 g/mol  logS: -4.51668  SlogP: 4.117  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102736  Sterimol/B1: 3.43684  Sterimol/B2: 3.62351  Sterimol/B3: 4.05427
  Sterimol/B4: 5.75301  Sterimol/L: 16.6452 
 
 Surface and Volume Properties
  Accessible surface: 556.639  Positive charged surface: 358.805  Negative charged surface: 197.833  Volume: 307.875
  Hydrophobic surface: 429.844  Hydrophilic surface: 126.795
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs01577622
ENAMINE-ZINC05031877