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ASINEX-ZINC04161182

 MMsINC code: MMs00312417
Type: Neutral
Formula: C23H33N3O5
SMILES:   o1c(ccc1C(=O)N(Cc1occc1)C(C(=O)NCCC(C)C)C)CN1CCOCC1
InChI:   InChI=1/C23H33N3O5/c1-17(2)8-9-24-22(27)18(3)26(16-19-5-4-12-30-19)23(28)21-7-6-20(31-21)15-25-10-13-29-14-11-25/h4-7,12,17-18H,8-11,13-16H2,1-3H3,(H,24,27)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.162 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 431.533 g/mol  logS: -5.07111  SlogP: 3.4308  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0793176  Sterimol/B1: 2.19784  Sterimol/B2: 4.47508  Sterimol/B3: 6.32259
  Sterimol/B4: 7.23314  Sterimol/L: 20.8049 
 
 Surface and Volume Properties
  Accessible surface: 713.518  Positive charged surface: 508.718  Negative charged surface: 204.8  Volume: 427
  Hydrophobic surface: 568.899  Hydrophilic surface: 144.619
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00312418
ASINEX-ZINC04161182