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AURORAFEINCHEMIE-ZINC04301607

 MMsINC code: MMs00469398
Type: Neutral
Formula: C23H17N3O4
SMILES:   O1CCOc2c1cc(N1C(=O)C3C(C4N(C=Cc5c4cccc5)C3C#N)C1=O)cc2
InChI:   InChI=1/C23H17N3O4/c24-12-16-19-20(21-15-4-2-1-3-13(15)7-8-25(16)21)23(28)26(22(19)27)14-5-6-17-18(11-14)30-10-9-29-17/h1-8,11,16,19-21H,9-10H2/t16-,19+,20+,21-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.321 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.406 g/mol  logS: -4.36666  SlogP: 2.59228  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0744963  Sterimol/B1: 2.64004  Sterimol/B2: 3.40516  Sterimol/B3: 5.59876
  Sterimol/B4: 6.28153  Sterimol/L: 18.2427 
 
 Surface and Volume Properties
  Accessible surface: 611.76  Positive charged surface: 369.342  Negative charged surface: 242.418  Volume: 358.25
  Hydrophobic surface: 484.241  Hydrophilic surface: 127.519
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.