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ASINEX-ZINC02864909

 MMsINC code: MMs00279744
Type: Neutral
Formula: C23H30N2O5
SMILES:   O(C)c1ccc(NC(=O)C(NC(OC(C)(C)C)=O)C(OCc2ccccc2)C)cc1
InChI:   InChI=1/C23H30N2O5/c1-16(29-15-17-9-7-6-8-10-17)20(25-22(27)30-23(2,3)4)21(26)24-18-11-13-19(28-5)14-12-18/h6-14,16,20H,15H2,1-5H3,(H,24,26)(H,25,27)/t16-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.646 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.502 g/mol  logS: -5.10612  SlogP: 4.3987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.177377  Sterimol/B1: 2.3139  Sterimol/B2: 6.14247  Sterimol/B3: 7.21424
  Sterimol/B4: 8.36463  Sterimol/L: 16.8459 
 
 Surface and Volume Properties
  Accessible surface: 739.179  Positive charged surface: 491.368  Negative charged surface: 247.81  Volume: 412.75
  Hydrophobic surface: 597.499  Hydrophilic surface: 141.68
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.