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ASINEX-ZINC00872832

 MMsINC code: MMs00202544
Type: Neutral
Formula: C25H25N3O2
SMILES:   O(CCn1cc(c2c1cccc2)\C=C(\C(=O)NC1CC1)/C#N)c1cc(ccc1C)C
InChI:   InChI=1/C25H25N3O2/c1-17-7-8-18(2)24(13-17)30-12-11-28-16-20(22-5-3-4-6-23(22)28)14-19(15-26)25(29)27-21-9-10-21/h3-8,13-14,16,21H,9-12H2,1-2H3,(H,27,29)/b19-14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.2664 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.494 g/mol  logS: -5.63919  SlogP: 4.78912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103675  Sterimol/B1: 1.969  Sterimol/B2: 3.9229  Sterimol/B3: 7.72057
  Sterimol/B4: 8.8949  Sterimol/L: 19.5549 
 
 Surface and Volume Properties
  Accessible surface: 738.568  Positive charged surface: 431.242  Negative charged surface: 301.438  Volume: 406.125
  Hydrophobic surface: 589.194  Hydrophilic surface: 149.374
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.