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PUBCHEM-ZINC05885497

 MMsINC code: MMs03428719
Type: Neutral
Formula: C19H21N3O
SMILES:   O=C(NC(C)(C)C)N1N=C(C1c1ccccc1)c1ccccc1
InChI:   InChI=1/C19H21N3O/c1-19(2,3)20-18(23)22-17(15-12-8-5-9-13-15)16(21-22)14-10-6-4-7-11-14/h4-13,17H,1-3H3,(H,20,23)/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=91.7762 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.397 g/mol  logS: -4.70265  SlogP: 4.0512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0901173  Sterimol/B1: 3.25458  Sterimol/B2: 4.12208  Sterimol/B3: 5.69723
  Sterimol/B4: 6.07824  Sterimol/L: 15.5051 
 
 Surface and Volume Properties
  Accessible surface: 578.897  Positive charged surface: 326.903  Negative charged surface: 236.238  Volume: 316.625
  Hydrophobic surface: 476.202  Hydrophilic surface: 102.695
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.