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CHEMBLOCK-ZINC01059618

 MMsINC code: MMs00511685
Type: Neutral
Formula: C22H19N3O2
SMILES:   Oc1cc(ccc1)\C=N\NC(=O)c1cc(N2Cc3c(C2)cccc3)ccc1
InChI:   InChI=1/C22H19N3O2/c26-21-10-3-5-16(11-21)13-23-24-22(27)17-8-4-9-20(12-17)25-14-18-6-1-2-7-19(18)15-25/h1-13,26H,14-15H2,(H,24,27)/b23-13+

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Potential Energy
Epot(MMFF94)=170.618 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.413 g/mol  logS: -4.99391  SlogP: 4.2091  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0101787  Sterimol/B1: 2.097  Sterimol/B2: 3.62549  Sterimol/B3: 3.6433
  Sterimol/B4: 6.8024  Sterimol/L: 21.5529 
 
 Surface and Volume Properties
  Accessible surface: 651.084  Positive charged surface: 380.764  Negative charged surface: 270.321  Volume: 346.875
  Hydrophobic surface: 508.5  Hydrophilic surface: 142.584
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.