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IFLAB-ZINC00073467

 MMsINC code: MMs01972902
Type: Neutral
Formula: C19H26N4O
SMILES:   O=C(N\N=C\c1ccc(cc1)C(C)(C)C)CCc1c(n[nH]c1C)C
InChI:   InChI=1/C19H26N4O/c1-13-17(14(2)22-21-13)10-11-18(24)23-20-12-15-6-8-16(9-7-15)19(3,4)5/h6-9,12H,10-11H2,1-5H3,(H,21,22)(H,23,24)/b20-12+

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Potential Energy
Epot(MMFF94)=89.1153 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.444 g/mol  logS: -4.56394  SlogP: 3.40691  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0457836  Sterimol/B1: 2.12095  Sterimol/B2: 3.49459  Sterimol/B3: 4.74923
  Sterimol/B4: 7.2099  Sterimol/L: 19.8502 
 
 Surface and Volume Properties
  Accessible surface: 641.224  Positive charged surface: 423.782  Negative charged surface: 217.442  Volume: 341
  Hydrophobic surface: 445.234  Hydrophilic surface: 195.99
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01972903
IFLAB-ZINC00073467