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IBS-ZINC06665336

 MMsINC code: MMs01964322
Type: Ionized
Formula: C23H28N3O3+
SMILES:   O1C(C[NH+](CC1C)CCOc1cc(O)c(cc1)-c1n[nH]cc1-c1ccccc1)C
InChI:   InChI=1/C23H27N3O3/c1-16-14-26(15-17(2)29-16)10-11-28-19-8-9-20(22(27)12-19)23-21(13-24-25-23)18-6-4-3-5-7-18/h3-9,12-13,16-17,27H,10-11,14-15H2,1-2H3,(H,24,25)/p+1/t16-,17-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.2275 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.495 g/mol  logS: -5.15031  SlogP: 2.5202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0635876  Sterimol/B1: 2.25421  Sterimol/B2: 4.54459  Sterimol/B3: 5.9427
  Sterimol/B4: 6.55017  Sterimol/L: 18.5276 
 
 Surface and Volume Properties
  Accessible surface: 700.465  Positive charged surface: 486.846  Negative charged surface: 213.618  Volume: 397
  Hydrophobic surface: 524.758  Hydrophilic surface: 175.707
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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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MMs01964321
IBS-ZINC06665336