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PUBCHEM-ZINC05336872

 MMsINC code: MMs03243701
Type: Neutral
Formula: C19H21N3O
SMILES:   O(\C(\n1nnc2c1cccc2)=C\C(CC)c1ccccc1)CC
InChI:   InChI=1/C19H21N3O/c1-3-15(16-10-6-5-7-11-16)14-19(23-4-2)22-18-13-9-8-12-17(18)20-21-22/h5-15H,3-4H2,1-2H3/b19-14+/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=103.243 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.397 g/mol  logS: -4.88588  SlogP: 4.46  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.230169  Sterimol/B1: 2.21034  Sterimol/B2: 4.82328  Sterimol/B3: 6.73875
  Sterimol/B4: 7.16943  Sterimol/L: 13.6077 
 
 Surface and Volume Properties
  Accessible surface: 567.177  Positive charged surface: 335.479  Negative charged surface: 231.698  Volume: 313.125
  Hydrophobic surface: 489.324  Hydrophilic surface: 77.853
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.