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IBS-ZINC05164209

 MMsINC code: MMs01926644
Type: Ionized
Formula: C19H27N2O4+
SMILES:   O(C)c1cc2c([nH]cc2C(O)C[NH+]2CCC(CC2)C(OCC)=O)cc1
InChI:   InChI=1/C19H26N2O4/c1-3-25-19(23)13-6-8-21(9-7-13)12-18(22)16-11-20-17-5-4-14(24-2)10-15(16)17/h4-5,10-11,13,18,20,22H,3,6-9,12H2,1-2H3/p+1/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.9138 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.435 g/mol  logS: -2.41392  SlogP: 1.1634  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0416005  Sterimol/B1: 2.22735  Sterimol/B2: 4.7657  Sterimol/B3: 5.04652
  Sterimol/B4: 5.56423  Sterimol/L: 20.0845 
 
 Surface and Volume Properties
  Accessible surface: 647.909  Positive charged surface: 490.903  Negative charged surface: 152.326  Volume: 348.875
  Hydrophobic surface: 490.996  Hydrophilic surface: 156.913
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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MMs01926643
IBS-ZINC05164209