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ASINEX-ZINC00377693

 MMsINC code: MMs00126525
Type: Neutral
Formula: C21H23N3O
SMILES:   O1c2c(ccc(N(C)C)c2)C(C(C#N)=C1N)c1ccc(cc1)C(C)C
InChI:   InChI=1/C21H23N3O/c1-13(2)14-5-7-15(8-6-14)20-17-10-9-16(24(3)4)11-19(17)25-21(23)18(20)12-22/h5-11,13,20H,23H2,1-4H3/t20-/m0/s1

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Potential Energy
Epot(MMFF94)=96.2665 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.435 g/mol  logS: -5.71922  SlogP: 4.09418  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140422  Sterimol/B1: 2.55806  Sterimol/B2: 4.18122  Sterimol/B3: 5.4587
  Sterimol/B4: 7.40837  Sterimol/L: 15.7929 
 
 Surface and Volume Properties
  Accessible surface: 607.768  Positive charged surface: 422.607  Negative charged surface: 185.162  Volume: 341.875
  Hydrophobic surface: 448.006  Hydrophilic surface: 159.762
 
 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.