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AURORAFEINCHEMIE-ZINC05244449

 MMsINC code: MMs00473080
Type: Neutral
Formula: C24H21N3O3
SMILES:   O(Cc1ccccc1)c1ccc(NC(=O)C(N2C=Nc3c(cccc3)C2=O)C)cc1
InChI:   InChI=1/C24H21N3O3/c1-17(27-16-25-22-10-6-5-9-21(22)24(27)29)23(28)26-19-11-13-20(14-12-19)30-15-18-7-3-2-4-8-18/h2-14,16-17H,15H2,1H3,(H,26,28)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.827 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.45 g/mol  logS: -6.12366  SlogP: 4.6748  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0388284  Sterimol/B1: 2.26525  Sterimol/B2: 2.42102  Sterimol/B3: 4.78159
  Sterimol/B4: 7.59739  Sterimol/L: 21.889 
 
 Surface and Volume Properties
  Accessible surface: 694.753  Positive charged surface: 397.334  Negative charged surface: 297.419  Volume: 385
  Hydrophobic surface: 578.597  Hydrophilic surface: 116.156
 
 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.