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ASINEX-ZINC00846187

 MMsINC code: MMs00190151
Type: Neutral
Formula: C29H27N3O4
SMILES:   O(C)c1ccc(cc1)C(=O)Nc1ccccc1C(=O)NC(CC)C(=O)Nc1c2c(ccc1)cccc
2
InChI:   InChI=1/C29H27N3O4/c1-3-24(29(35)32-25-14-8-10-19-9-4-5-11-22(19)25)30-28(34)23-12-6-7-13-26(23)31-27(33)20-15-17-21(36-2)18-16-20/h4-18,24H,3H2,1-2H3,(H,30,34)(H,31,33)(H,32,35)/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=165.688 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 481.552 g/mol  logS: -7.95467  SlogP: 5.2478  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0396639  Sterimol/B1: 2.52095  Sterimol/B2: 5.44143  Sterimol/B3: 6.90514
  Sterimol/B4: 7.96563  Sterimol/L: 20.3989 
 
 Surface and Volume Properties
  Accessible surface: 795.335  Positive charged surface: 474.727  Negative charged surface: 310.227  Volume: 461.75
  Hydrophobic surface: 695.663  Hydrophilic surface: 99.672
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: 0
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Ions/Tautomers related molecules: no related molecules available.