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PUBCHEM-ZINC06594576

 MMsINC code: MMs03812972
Type: Neutral
Formula: C19H21N3O2
SMILES:   O(\C(\n1nnc2c1c(ccc2)C(O)c1cc(ccc1)C)=C/C)CC
InChI:   InChI=1/C19H21N3O2/c1-4-17(24-5-2)22-18-15(10-7-11-16(18)20-21-22)19(23)14-9-6-8-13(3)12-14/h4,6-12,19,23H,5H2,1-3H3/b17-4+/t19-/m1/s1

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Potential Energy
Epot(MMFF94)=130.295 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.396 g/mol  logS: -4.04627  SlogP: 3.77172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.278226  Sterimol/B1: 2.74791  Sterimol/B2: 3.90226  Sterimol/B3: 4.58533
  Sterimol/B4: 8.34472  Sterimol/L: 11.9567 
 
 Surface and Volume Properties
  Accessible surface: 529.775  Positive charged surface: 290.084  Negative charged surface: 239.69  Volume: 319.875
  Hydrophobic surface: 409.594  Hydrophilic surface: 120.181
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.