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ASINEX-ZINC04797725

 MMsINC code: MMs00371289
Type: Neutral
Formula: C24H23N3O3
SMILES:   O(CC)c1ccc(NC(=O)/C(/NC(=O)c2ccc(cc2)C)=C/c2cccnc2)cc1
InChI:   InChI=1/C24H23N3O3/c1-3-30-21-12-10-20(11-13-21)26-24(29)22(15-18-5-4-14-25-16-18)27-23(28)19-8-6-17(2)7-9-19/h4-16H,3H2,1-2H3,(H,26,29)(H,27,28)/b22-15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=148.252 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.466 g/mol  logS: -5.46008  SlogP: 4.19832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0433848  Sterimol/B1: 2.48883  Sterimol/B2: 2.74241  Sterimol/B3: 4.55733
  Sterimol/B4: 11.081  Sterimol/L: 19.0265 
 
 Surface and Volume Properties
  Accessible surface: 706.186  Positive charged surface: 453.258  Negative charged surface: 252.928  Volume: 393
  Hydrophobic surface: 603.603  Hydrophilic surface: 102.583
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.