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IBS-ZINC00702904

 MMsINC code: MMs01757012
Type: Ionized
Formula: C24H27N2O6+
SMILES:   O1CCOc2c1cc(cc2)C(=O)C=1C(N(CC[NH+](C)C)C(=O)C=1O)c1ccccc1OC
InChI:   InChI=1/C24H26N2O6/c1-25(2)10-11-26-21(16-6-4-5-7-17(16)30-3)20(23(28)24(26)29)22(27)15-8-9-18-19(14-15)32-13-12-31-18/h4-9,14,21,28H,10-13H2,1-3H3/p+1/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.1409 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 439.488 g/mol  logS: -4.03608  SlogP: 1.2847  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.262797  Sterimol/B1: 1.969  Sterimol/B2: 5.31457  Sterimol/B3: 5.86294
  Sterimol/B4: 9.2934  Sterimol/L: 16.3574 
 
 Surface and Volume Properties
  Accessible surface: 682.602  Positive charged surface: 505.967  Negative charged surface: 176.635  Volume: 419
  Hydrophobic surface: 496.417  Hydrophilic surface: 186.185
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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:


MMs01757006
IBS-ZINC00702904