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IBS-ZINC01752838

 MMsINC code: MMs01772707
Type: Ionized
Formula: C22H28N3O6+
SMILES:   o1c(ccc1C)C\1N(CC[NH+](C)C)C(=O)C(=O)/C/1=C(/O)\c1c(C)c([nH]
c1C)C(OC)=O
InChI:   InChI=1/C22H27N3O6/c1-11-7-8-14(31-11)18-16(20(27)21(28)25(18)10-9-24(4)5)19(26)15-12(2)17(22(29)30-6)23-13(15)3/h7-8,18,23,26H,9-10H2,1-6H3/p+1/b19-16-/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.6438 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.481 g/mol  logS: -3.25279  SlogP: 0.98126  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.328627  Sterimol/B1: 1.969  Sterimol/B2: 3.98918  Sterimol/B3: 6.65219
  Sterimol/B4: 10.4915  Sterimol/L: 15.563 
 
 Surface and Volume Properties
  Accessible surface: 706.777  Positive charged surface: 509.679  Negative charged surface: 197.098  Volume: 410.625
  Hydrophobic surface: 475.908  Hydrophilic surface: 230.869
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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:


MMs01772699
IBS-ZINC01752838