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PUBCHEM-ZINC05644486

MMsINC code: MMs03333345

Type: Neutral
Formula: C22H28N3O2+
SMILES:   O(C(=O)Cn1c2c([n+](Cc3ccc(cc3)C(C)(C)C)c1N)cccc2)CC
InChI:   InChI=1/C22H27N3O2/c1-5-27-20(26)15-25-19-9-7-6-8-18(19)24(21(25)23)14-16-10-12-17(13-11-16)22(2,3)4/h6-13,23H,5,14-15H2,1-4H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=53.4142 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.485 g/mol  logS: -6.41369  SlogP: 3.9527  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0730842  Sterimol/B1: 2.52026  Sterimol/B2: 3.42681  Sterimol/B3: 4.84522
  Sterimol/B4: 8.54568  Sterimol/L: 19.0744 
 
 Surface and Volume Properties
  Accessible surface: 661.053  Positive charged surface: 444.94  Negative charged surface: 216.113  Volume: 381.25
  Hydrophobic surface: 488.485  Hydrophilic surface: 172.568
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 3
  Chiral centers: 0
 
 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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Ions/Tautomers related molecules: no related molecules available.