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PUBCHEM-ZINC05489099

 MMsINC code: MMs03284312
Type: Neutral
Formula: C19H21N3
SMILES:   n1nn(c2c1cccc2)C(C1CCCCC1)c1ccccc1
InChI:   InChI=1/C19H21N3/c1-3-9-15(10-4-1)19(16-11-5-2-6-12-16)22-18-14-8-7-13-17(18)20-21-22/h1,3-4,7-10,13-14,16,19H,2,5-6,11-12H2/t19-/m1/s1

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Potential Energy
Epot(MMFF94)=65.5462 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.398 g/mol  logS: -4.99294  SlogP: 4.6965  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.211823  Sterimol/B1: 2.46836  Sterimol/B2: 3.9154  Sterimol/B3: 3.94882
  Sterimol/B4: 9.85731  Sterimol/L: 13.4149 
 
 Surface and Volume Properties
  Accessible surface: 531.504  Positive charged surface: 322.354  Negative charged surface: 209.15  Volume: 301.25
  Hydrophobic surface: 488.675  Hydrophilic surface: 42.829
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.