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PUBCHEM-ZINC00217749

 MMsINC code: MMs02641219
Type: Neutral
Formula: C18H19N3O2
SMILES:   O=C1N=C2N(C=C(C=C2)C)C(C1)(C(=O)NCc1ccccc1)C
InChI:   InChI=1/C18H19N3O2/c1-13-8-9-15-20-16(22)10-18(2,21(15)12-13)17(23)19-11-14-6-4-3-5-7-14/h3-9,12H,10-11H2,1-2H3,(H,19,23)/t18-/m0/s1

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Potential Energy
Epot(MMFF94)=71.7257 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.369 g/mol  logS: -3.38182  SlogP: 2.4323  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.187047  Sterimol/B1: 2.51464  Sterimol/B2: 2.93661  Sterimol/B3: 4.71392
  Sterimol/B4: 7.63327  Sterimol/L: 13.4445 
 
 Surface and Volume Properties
  Accessible surface: 531.263  Positive charged surface: 294.627  Negative charged surface: 236.637  Volume: 300.5
  Hydrophobic surface: 415.438  Hydrophilic surface: 115.825
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.