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ASINEX-ZINC03945091

 MMsINC code: MMs00294621
Type: Tautomer
Formula: C21H22N4
SMILES:   n1c2c(n(C)c1/C(=C/c1ccc(N(CC)CC)cc1)/C#N)cccc2
InChI:   InChI=1/C21H22N4/c1-4-25(5-2)18-12-10-16(11-13-18)14-17(15-22)21-23-19-8-6-7-9-20(19)24(21)3/h6-14H,4-5H2,1-3H3/b17-14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.509 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.435 g/mol  logS: -4.74648  SlogP: 4.84288  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0484426  Sterimol/B1: 2.02775  Sterimol/B2: 2.93422  Sterimol/B3: 5.62398
  Sterimol/B4: 5.66689  Sterimol/L: 18.2377 
 
 Surface and Volume Properties
  Accessible surface: 612.058  Positive charged surface: 389.324  Negative charged surface: 222.734  Volume: 342.75
  Hydrophobic surface: 489.222  Hydrophilic surface: 122.836
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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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Parent related molecule:


MMs00294620
ASINEX-ZINC03945091