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NCID-ZINC01726950

MMsINC code: MMs02350606

Type: Ionized
Formula: C22H40N2O+2
SMILES:   Oc1c(cc(cc1C[NH+](C)C)C1(CC(CCC1C)(C)C)C)C[NH+](C)C
InChI:   InChI=1/C22H38N2O/c1-16-9-10-21(2,3)15-22(16,4)19-11-17(13-23(5)6)20(25)18(12-19)14-24(7)8/h11-12,16,25H,9-10,13-15H2,1-8H3/p+2/t16-,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=83.6413 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.575 g/mol  logS: -5.72591  SlogP: 2.3179  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135335  Sterimol/B1: 2.05037  Sterimol/B2: 4.2355  Sterimol/B3: 5.99282
  Sterimol/B4: 8.01456  Sterimol/L: 14.9965 
 
 Surface and Volume Properties
  Accessible surface: 651.307  Positive charged surface: 572.311  Negative charged surface: 78.9967  Volume: 401.625
  Hydrophobic surface: 472.111  Hydrophilic surface: 179.196
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  Chiral centers: 2
 
 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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MMs02350605
NCID-ZINC01726950