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ASINEX-ZINC02870074

 MMsINC code: MMs00279895
Type: Neutral
Formula: C25H27NO2
SMILES:   Oc1ccc2c(cccc2)c1C(NC(=O)C1CCCCC1)c1ccc(cc1)C
InChI:   InChI=1/C25H27NO2/c1-17-11-13-19(14-12-17)24(26-25(28)20-8-3-2-4-9-20)23-21-10-6-5-7-18(21)15-16-22(23)27/h5-7,10-16,20,24,27H,2-4,8-9H2,1H3,(H,26,28)/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.4024 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.496 g/mol  logS: -7.14328  SlogP: 5.73522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.189331  Sterimol/B1: 2.10951  Sterimol/B2: 4.89769  Sterimol/B3: 5.0103
  Sterimol/B4: 11.0847  Sterimol/L: 14.7388 
 
 Surface and Volume Properties
  Accessible surface: 651.619  Positive charged surface: 406.263  Negative charged surface: 234.965  Volume: 381.875
  Hydrophobic surface: 607.262  Hydrophilic surface: 44.357
 
 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.