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ASINEX-ZINC00970918

 MMsINC code: MMs00226730
Type: Neutral
Formula: C25H27NO3
SMILES:   O(C)c1ccccc1C(NC(=O)C1CCCCC1)c1c2c(ccc1O)cccc2
InChI:   InChI=1/C25H27NO3/c1-29-22-14-8-7-13-20(22)24(26-25(28)18-10-3-2-4-11-18)23-19-12-6-5-9-17(19)15-16-21(23)27/h5-9,12-16,18,24,27H,2-4,10-11H2,1H3,(H,26,28)/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.7559 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.495 g/mol  logS: -6.71974  SlogP: 5.4354  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.19479  Sterimol/B1: 2.94155  Sterimol/B2: 4.39303  Sterimol/B3: 6.8291
  Sterimol/B4: 7.54637  Sterimol/L: 15.1114 
 
 Surface and Volume Properties
  Accessible surface: 640.49  Positive charged surface: 425.849  Negative charged surface: 206.331  Volume: 391.375
  Hydrophobic surface: 595.571  Hydrophilic surface: 44.919
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.