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IBS-ZINC05235346

 MMsINC code: MMs01933004
Type: Ionized
Formula: C23H28N3O5+
SMILES:   O(C)c1ccc(OC)cc1C\1N(CCC[NH+](C)C)C(=O)C(=O)/C/1=C(/O)\c1ccn
cc1
InChI:   InChI=1/C23H27N3O5/c1-25(2)12-5-13-26-20(17-14-16(30-3)6-7-18(17)31-4)19(22(28)23(26)29)21(27)15-8-10-24-11-9-15/h6-11,14,20,27H,5,12-13H2,1-4H3/p+1/b21-19-/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.0746 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.493 g/mol  logS: -2.78049  SlogP: 1.1506  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.275867  Sterimol/B1: 4.70687  Sterimol/B2: 5.38511  Sterimol/B3: 6.90576
  Sterimol/B4: 7.10295  Sterimol/L: 15.6046 
 
 Surface and Volume Properties
  Accessible surface: 683.781  Positive charged surface: 540.171  Negative charged surface: 143.61  Volume: 417.75
  Hydrophobic surface: 482.628  Hydrophilic surface: 201.153
 
 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:


MMs01932998
IBS-ZINC05235346