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ASINEX-ZINC00784726

 MMsINC code: MMs00163280
Type: Neutral
Formula: C23H19N3O3
SMILES:   O=C1N(C(Cc2ccccc2)C(=O)Nc2nc(ccc2)C)C(=O)c2c1cccc2
InChI:   InChI=1/C23H19N3O3/c1-15-8-7-13-20(24-15)25-21(27)19(14-16-9-3-2-4-10-16)26-22(28)17-11-5-6-12-18(17)23(26)29/h2-13,19H,14H2,1H3,(H,24,25,27)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.659 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.423 g/mol  logS: -5.12704  SlogP: 3.23599  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0683204  Sterimol/B1: 3.3531  Sterimol/B2: 4.08028  Sterimol/B3: 4.29034
  Sterimol/B4: 8.79627  Sterimol/L: 15.5228 
 
 Surface and Volume Properties
  Accessible surface: 640.416  Positive charged surface: 357.553  Negative charged surface: 282.863  Volume: 366.25
  Hydrophobic surface: 547.009  Hydrophilic surface: 93.407
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.