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PUBCHEM-ZINC03716099

 MMsINC code: MMs03055372
Type: Neutral
Formula: C17H17N3
SMILES:   [nH]1nc(N)cc1-c1ccc(cc1)CCc1ccccc1
InChI:   InChI=1/C17H17N3/c18-17-12-16(19-20-17)15-10-8-14(9-11-15)7-6-13-4-2-1-3-5-13/h1-5,8-12H,6-7H2,(H3,18,19,20)

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Potential Energy
Epot(MMFF94)=42.2822 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.344 g/mol  logS: -4.73954  SlogP: 3.44404  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0137117  Sterimol/B1: 2.61705  Sterimol/B2: 2.8884  Sterimol/B3: 3.605
  Sterimol/B4: 4.13742  Sterimol/L: 18.657 
 
 Surface and Volume Properties
  Accessible surface: 533.976  Positive charged surface: 305.636  Negative charged surface: 228.34  Volume: 274.375
  Hydrophobic surface: 390.531  Hydrophilic surface: 143.445
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.