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PUBCHEM-ZINC05834188

 MMsINC code: MMs03407079
Type: Neutral
Formula: C22H30N3O2+
SMILES:   O(CC(O)C[n+]1c2c(n(CCCCCC)c1N)cccc2)c1ccccc1
InChI:   InChI=1/C22H29N3O2/c1-2-3-4-10-15-24-20-13-8-9-14-21(20)25(22(24)23)16-18(26)17-27-19-11-6-5-7-12-19/h5-9,11-14,18,23,26H,2-4,10,15-17H2,1H3/p+1/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.3849 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.501 g/mol  logS: -5.60765  SlogP: 4.064  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0373218  Sterimol/B1: 2.25847  Sterimol/B2: 2.85776  Sterimol/B3: 4.73142
  Sterimol/B4: 8.4382  Sterimol/L: 22.3736 
 
 Surface and Volume Properties
  Accessible surface: 700.404  Positive charged surface: 482.002  Negative charged surface: 218.402  Volume: 384.25
  Hydrophobic surface: 574.579  Hydrophilic surface: 125.825
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 3
  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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Ions/Tautomers related molecules: no related molecules available.