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IBS-ZINC01468955

 MMsINC code: MMs01769941
Type: Neutral
Formula: C24H21N5O2
SMILES:   O(Cc1ccc(cc1)C)c1ccccc1-c1n[nH]c(c1)C(=O)N\N=C\c1ncccc1
InChI:   InChI=1/C24H21N5O2/c1-17-9-11-18(12-10-17)16-31-23-8-3-2-7-20(23)21-14-22(28-27-21)24(30)29-26-15-19-6-4-5-13-25-19/h2-15H,16H2,1H3,(H,27,28)(H,29,30)/b26-15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.912 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.465 g/mol  logS: -5.70927  SlogP: 4.38942  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0195116  Sterimol/B1: 1.969  Sterimol/B2: 3.61556  Sterimol/B3: 3.62165
  Sterimol/B4: 13.057  Sterimol/L: 19.248 
 
 Surface and Volume Properties
  Accessible surface: 751.062  Positive charged surface: 453.035  Negative charged surface: 298.028  Volume: 400.875
  Hydrophobic surface: 590.058  Hydrophilic surface: 161.004
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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.