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CHEMDIV-ZINC06753186

 MMsINC code: MMs01016354
Type: Neutral
Formula: C21H21N3O3
SMILES:   Oc1ccc(cc1-c1n[nH]c2c1C(N(CCO)C2=O)c1ccc(cc1)C)C
InChI:   InChI=1/C21H21N3O3/c1-12-3-6-14(7-4-12)20-17-18(15-11-13(2)5-8-16(15)26)22-23-19(17)21(27)24(20)9-10-25/h3-8,11,20,25-26H,9-10H2,1-2H3,(H,22,23)/t20-/m0/s1

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Potential Energy
Epot(MMFF94)=99.6759 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.417 g/mol  logS: -4.68281  SlogP: 3.03214  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.336364  Sterimol/B1: 2.10935  Sterimol/B2: 4.09708  Sterimol/B3: 5.23668
  Sterimol/B4: 9.83425  Sterimol/L: 13.528 
 
 Surface and Volume Properties
  Accessible surface: 613.056  Positive charged surface: 399.205  Negative charged surface: 213.851  Volume: 346.875
  Hydrophobic surface: 429.824  Hydrophilic surface: 183.232
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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.