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ASINEX-ZINC01902346

 MMsINC code: MMs00259678
Type: Neutral
Formula: C24H24N4O3
SMILES:   O(CCNC(=O)Cn1cc(c2c1cccc2)\C=C(\C(=O)NCc1ccccc1)/C#N)C
InChI:   InChI=1/C24H24N4O3/c1-31-12-11-26-23(29)17-28-16-20(21-9-5-6-10-22(21)28)13-19(14-25)24(30)27-15-18-7-3-2-4-8-18/h2-10,13,16H,11-12,15,17H2,1H3,(H,26,29)(H,27,30)/b19-13+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.9415 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.481 g/mol  logS: -4.69081  SlogP: 3.16008  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0351487  Sterimol/B1: 2.24243  Sterimol/B2: 3.21482  Sterimol/B3: 4.11074
  Sterimol/B4: 11.057  Sterimol/L: 20.4335 
 
 Surface and Volume Properties
  Accessible surface: 759.189  Positive charged surface: 482.314  Negative charged surface: 271.891  Volume: 410.125
  Hydrophobic surface: 606.481  Hydrophilic surface: 152.708
 
 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.