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ASINEX-ZINC04161182

 MMsINC code: MMs00312418
Type: Ionized
Formula: C23H34N3O5+
SMILES:   o1c(ccc1C[NH+]1CCOCC1)C(=O)N(Cc1occc1)C(C(=O)NCCC(C)C)C
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)/p+1/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.2294 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.541 g/mol  logS: -5.04672  SlogP: 2.0137  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0633486  Sterimol/B1: 2.13825  Sterimol/B2: 4.86212  Sterimol/B3: 6.25344
  Sterimol/B4: 6.55684  Sterimol/L: 21.0227 
 
 Surface and Volume Properties
  Accessible surface: 730.731  Positive charged surface: 533.723  Negative charged surface: 197.008  Volume: 437.375
  Hydrophobic surface: 572.418  Hydrophilic surface: 158.313
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00312417
ASINEX-ZINC04161182