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ASINEX-ZINC00753416

 MMsINC code: MMs00156764
Type: Neutral
Formula: C24H21N3O
SMILES:   O1c2c(ccc(N(C)C)c2)C(C(C#N)=C1N)c1ccc(cc1)-c1ccccc1
InChI:   InChI=1/C24H21N3O/c1-27(2)19-12-13-20-22(14-19)28-24(26)21(15-25)23(20)18-10-8-17(9-11-18)16-6-4-3-5-7-16/h3-14,23H,26H2,1-2H3/t23-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.302 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.452 g/mol  logS: -6.64124  SlogP: 4.63778  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127238  Sterimol/B1: 2.33957  Sterimol/B2: 3.55276  Sterimol/B3: 5.04027
  Sterimol/B4: 10.0682  Sterimol/L: 17.1512 
 
 Surface and Volume Properties
  Accessible surface: 636.598  Positive charged surface: 392.951  Negative charged surface: 233.315  Volume: 368.625
  Hydrophobic surface: 515.803  Hydrophilic surface: 120.795
 
 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.