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CHEMBRIDGE-ZINC00227361

 MMsINC code: MMs00596703
Type: Neutral
Formula: C20H21N3O
SMILES:   O1c2c(ccc(N(C)C)c2)C(C(C#N)=C1N)c1ccc(cc1)CC
InChI:   InChI=1/C20H21N3O/c1-4-13-5-7-14(8-6-13)19-16-10-9-15(23(2)3)11-18(16)24-20(22)17(19)12-21/h5-11,19H,4,22H2,1-3H3/t19-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.6155 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.408 g/mol  logS: -5.204  SlogP: 3.53315  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128203  Sterimol/B1: 2.68428  Sterimol/B2: 3.32091  Sterimol/B3: 5.16948
  Sterimol/B4: 7.51257  Sterimol/L: 15.997 
 
 Surface and Volume Properties
  Accessible surface: 594.559  Positive charged surface: 405.294  Negative charged surface: 189.265  Volume: 324.875
  Hydrophobic surface: 451.641  Hydrophilic surface: 142.918
 
 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.