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IBS-ZINC02225231

 MMsINC code: MMs01808325
Type: Ionized
Formula: C23H27N2O4+
SMILES:   O\1c2c(ccc(O)c2C[NH+]2CCN(CC2)CCO)C(=O)/C/1=C\c1cc(ccc1)C
InChI:   InChI=1/C23H26N2O4/c1-16-3-2-4-17(13-16)14-21-22(28)18-5-6-20(27)19(23(18)29-21)15-25-9-7-24(8-10-25)11-12-26/h2-6,13-14,26-27H,7-12,15H2,1H3/p+1/b21-14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.0537 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.479 g/mol  logS: -4.35171  SlogP: 1.27602  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0549087  Sterimol/B1: 2.37821  Sterimol/B2: 2.87989  Sterimol/B3: 4.78299
  Sterimol/B4: 8.41713  Sterimol/L: 19.8061 
 
 Surface and Volume Properties
  Accessible surface: 686.635  Positive charged surface: 500.649  Negative charged surface: 185.987  Volume: 390
  Hydrophobic surface: 570.513  Hydrophilic surface: 116.122
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs01808324
IBS-ZINC02225231