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IBS-ZINC04762801

 MMsINC code: MMs01891941
Type: Ionized
Formula: C23H34N3O5+
SMILES:   O1CCN(CC1)CN1C(=O)C(C)(C(C[NH+]2CCOCC2)C1=O)c1ccc(OCC)cc1
InChI:   InChI=1/C23H33N3O5/c1-3-31-19-6-4-18(5-7-19)23(2)20(16-24-8-12-29-13-9-24)21(27)26(22(23)28)17-25-10-14-30-15-11-25/h4-7,20H,3,8-17H2,1-2H3/p+1/t20-,23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.1287 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.541 g/mol  logS: -2.29289  SlogP: -0.4672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.257191  Sterimol/B1: 3.33324  Sterimol/B2: 4.71309  Sterimol/B3: 7.23791
  Sterimol/B4: 8.40209  Sterimol/L: 16.7896 
 
 Surface and Volume Properties
  Accessible surface: 704.739  Positive charged surface: 557.793  Negative charged surface: 146.946  Volume: 426.125
  Hydrophobic surface: 577.497  Hydrophilic surface: 127.242
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01891940
IBS-ZINC04762801