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ASINEX-ZINC02817156

 MMsINC code: MMs00278496
Type: Neutral
Formula: C27H25NO2
SMILES:   Oc1ccc2c(cccc2)c1C(NC(=O)CCc1ccccc1)c1ccc(cc1)C
InChI:   InChI=1/C27H25NO2/c1-19-11-14-22(15-12-19)27(28-25(30)18-13-20-7-3-2-4-8-20)26-23-10-6-5-9-21(23)16-17-24(26)29/h2-12,14-17,27,29H,13,18H2,1H3,(H,28,30)/t27-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.393 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.502 g/mol  logS: -7.00005  SlogP: 5.78769  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133511  Sterimol/B1: 2.33315  Sterimol/B2: 4.68166  Sterimol/B3: 5.03056
  Sterimol/B4: 11.254  Sterimol/L: 17.2233 
 
 Surface and Volume Properties
  Accessible surface: 690.732  Positive charged surface: 393.153  Negative charged surface: 290.498  Volume: 403.5
  Hydrophobic surface: 640.334  Hydrophilic surface: 50.398
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.