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ASINEX-ZINC00286004

 MMsINC code: MMs00108908
Type: Neutral
Formula: C19H18N4O2
SMILES:   O(C)c1ccc(cc1)\C=N\c1cnn(C)c1C(=O)Nc1ccccc1
InChI:   InChI=1/C19H18N4O2/c1-23-18(19(24)22-15-6-4-3-5-7-15)17(13-21-23)20-12-14-8-10-16(25-2)11-9-14/h3-13H,1-2H3,(H,22,24)/b20-12+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.1931 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.379 g/mol  logS: -3.81296  SlogP: 3.7908  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0478644  Sterimol/B1: 2.99803  Sterimol/B2: 3.26114  Sterimol/B3: 3.97636
  Sterimol/B4: 9.78795  Sterimol/L: 14.6745 
 
 Surface and Volume Properties
  Accessible surface: 621.738  Positive charged surface: 417.696  Negative charged surface: 204.042  Volume: 326.125
  Hydrophobic surface: 536.264  Hydrophilic surface: 85.474
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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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Ions/Tautomers related molecules: no related molecules available.