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ASINEX-ZINC04663069

 MMsINC code: MMs00358360
Type: Neutral
Formula: C24H25N3O3
SMILES:   O(CCn1cc(c2c1cccc2)\C=C(\C(=O)NCCOC)/C#N)c1ccccc1C
InChI:   InChI=1/C24H25N3O3/c1-18-7-3-6-10-23(18)30-14-12-27-17-20(21-8-4-5-9-22(21)27)15-19(16-25)24(28)26-11-13-29-2/h3-10,15,17H,11-14H2,1-2H3,(H,26,28)/b19-15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.9127 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.482 g/mol  logS: -4.75553  SlogP: 3.9647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.061852  Sterimol/B1: 2.0484  Sterimol/B2: 3.54549  Sterimol/B3: 6.72669
  Sterimol/B4: 10.4566  Sterimol/L: 18.8463 
 
 Surface and Volume Properties
  Accessible surface: 748.367  Positive charged surface: 479.391  Negative charged surface: 262.836  Volume: 403.75
  Hydrophobic surface: 637.767  Hydrophilic surface: 110.6
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.