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PUBCHEM-ZINC05939925

 MMsINC code: MMs03453717
Type: Ionized
Formula: C22H24N3O3+
SMILES:   OC1CCc2c3c(c4c5c(n(c4c2CC1)CCC[NH3+])cccc5)C(=O)NC3=O
InChI:   InChI=1/C22H23N3O3/c23-10-3-11-25-16-5-2-1-4-15(16)17-19-18(21(27)24-22(19)28)13-8-6-12(26)7-9-14(13)20(17)25/h1-2,4-5,12,26H,3,6-11,23H2,(H,24,27,28)/p+1/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.7323 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.452 g/mol  logS: -4.35995  SlogP: 1.81614  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0689891  Sterimol/B1: 2.67375  Sterimol/B2: 2.998  Sterimol/B3: 3.45263
  Sterimol/B4: 10.012  Sterimol/L: 13.1505 
 
 Surface and Volume Properties
  Accessible surface: 598.459  Positive charged surface: 409.655  Negative charged surface: 177.544  Volume: 359.5
  Hydrophobic surface: 360.077  Hydrophilic surface: 238.382
 
 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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Parent related molecule:


MMs03453716
PUBCHEM-ZINC05939925