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ASINEX-ZINC00780234

 MMsINC code: MMs00160133
Type: Neutral
Formula: C26H33NO3
SMILES:   Oc1cc(ccc1)C1C2=C(N(C3=C1C(=O)CC(C3)(C)C)CCC)CC(CC2=O)(C)C
InChI:   InChI=1/C26H33NO3/c1-6-10-27-18-12-25(2,3)14-20(29)23(18)22(16-8-7-9-17(28)11-16)24-19(27)13-26(4,5)15-21(24)30/h7-9,11,22,28H,6,10,12-15H2,1-5H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.2165 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.554 g/mol  logS: -5.62263  SlogP: 5.4878  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.502523  Sterimol/B1: 2.42423  Sterimol/B2: 2.75799  Sterimol/B3: 8.63977
  Sterimol/B4: 10.1102  Sterimol/L: 13.6946 
 
 Surface and Volume Properties
  Accessible surface: 653.03  Positive charged surface: 435.732  Negative charged surface: 217.299  Volume: 415.125
  Hydrophobic surface: 452.741  Hydrophilic surface: 200.289
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.