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PUBCHEM-ZINC00673013

 MMsINC code: MMs02724876
Type: Neutral
Formula: C21H21N3O3
SMILES:   o1nc(-c2ccccc2)c(C(=O)N\N=C\c2ccccc2OC(C)C)c1C
InChI:   InChI=1/C21H21N3O3/c1-14(2)26-18-12-8-7-11-17(18)13-22-23-21(25)19-15(3)27-24-20(19)16-9-5-4-6-10-16/h4-14H,1-3H3,(H,23,25)/b22-13+

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Potential Energy
Epot(MMFF94)=128.054 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.417 g/mol  logS: -5.59787  SlogP: 4.20112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.231414  Sterimol/B1: 2.22566  Sterimol/B2: 5.32514  Sterimol/B3: 5.41846
  Sterimol/B4: 10.2815  Sterimol/L: 15.4592 
 
 Surface and Volume Properties
  Accessible surface: 660.81  Positive charged surface: 378.192  Negative charged surface: 282.619  Volume: 355.625
  Hydrophobic surface: 543.924  Hydrophilic surface: 116.886
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.