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ASINEX-ZINC05006541

 MMsINC code: MMs00434112
Type: Neutral
Formula: C24H28N2O3
SMILES:   O(Cc1c(cc(cc1C)C)C)c1ccc(cc1)\C=C(\C(=O)NCCCOC)/C#N
InChI:   InChI=1/C24H28N2O3/c1-17-12-18(2)23(19(3)13-17)16-29-22-8-6-20(7-9-22)14-21(15-25)24(27)26-10-5-11-28-4/h6-9,12-14H,5,10-11,16H2,1-4H3,(H,26,27)/b21-14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.571 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.499 g/mol  logS: -6.00824  SlogP: 4.51694  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0309856  Sterimol/B1: 3.75598  Sterimol/B2: 4.00144  Sterimol/B3: 4.31728
  Sterimol/B4: 5.29989  Sterimol/L: 24.6676 
 
 Surface and Volume Properties
  Accessible surface: 750.863  Positive charged surface: 493.258  Negative charged surface: 257.606  Volume: 405.5
  Hydrophobic surface: 633.021  Hydrophilic surface: 117.842
 
 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.