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ASINEX-ZINC00931124

 MMsINC code: MMs00224704
Type: Neutral
Formula: C30H32N2O7
SMILES:   O1c2c(OCC1C(=O)N(C(C(=O)NC1CCCCC1)c1ccc(cc1)C(OC)=O)Cc1occc1
)cccc2
InChI:   InChI=1/C30H32N2O7/c1-36-30(35)21-15-13-20(14-16-21)27(28(33)31-22-8-3-2-4-9-22)32(18-23-10-7-17-37-23)29(34)26-19-38-24-11-5-6-12-25(24)39-26/h5-7,10-17,22,26-27H,2-4,8-9,18-19H2,1H3,(H,31,33)/t26-,27-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=170.754 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 532.593 g/mol  logS: -7.01387  SlogP: 4.7869  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0961226  Sterimol/B1: 2.22002  Sterimol/B2: 3.73727  Sterimol/B3: 4.72807
  Sterimol/B4: 14.0777  Sterimol/L: 18.9346 
 
 Surface and Volume Properties
  Accessible surface: 819.259  Positive charged surface: 544.471  Negative charged surface: 274.788  Volume: 498.75
  Hydrophobic surface: 711.848  Hydrophilic surface: 107.411
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.