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ASINEX-ZINC00804104

 MMsINC code: MMs00171685
Type: Neutral
Formula: C20H21N3O
SMILES:   O1c2c(ccc(N(CC)CC)c2)C(C(C#N)=C1N)c1ccccc1
InChI:   InChI=1/C20H21N3O/c1-3-23(4-2)15-10-11-16-18(12-15)24-20(22)17(13-21)19(16)14-8-6-5-7-9-14/h5-12,19H,3-4,22H2,1-2H3/t19-/m1/s1

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Potential Energy
Epot(MMFF94)=78.4886 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.408 g/mol  logS: -4.86928  SlogP: 3.75098  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113138  Sterimol/B1: 2.31454  Sterimol/B2: 3.88831  Sterimol/B3: 4.16504
  Sterimol/B4: 8.32191  Sterimol/L: 13.6176 
 
 Surface and Volume Properties
  Accessible surface: 577.277  Positive charged surface: 360.479  Negative charged surface: 216.798  Volume: 325.5
  Hydrophobic surface: 399.994  Hydrophilic surface: 177.283
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.