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CHEMBRIDGE-ZINC01227632

MMsINC code: MMs00691342

Type: Ionized
Formula: C22H31N2O+
SMILES:   O(C)c1cc(C)c(cc1C)C[NH+]1CCN(CC1)c1cccc(C)c1C
InChI:   InChI=1/C22H30N2O/c1-16-7-6-8-21(19(16)4)24-11-9-23(10-12-24)15-20-13-18(3)22(25-5)14-17(20)2/h6-8,13-14H,9-12,15H2,1-5H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=117.5 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.503 g/mol  logS: -4.42169  SlogP: 3.10038  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0934263  Sterimol/B1: 2.87898  Sterimol/B2: 4.36588  Sterimol/B3: 5.20283
  Sterimol/B4: 5.89591  Sterimol/L: 19.3199 
 
 Surface and Volume Properties
  Accessible surface: 642.188  Positive charged surface: 479.3  Negative charged surface: 162.887  Volume: 374.625
  Hydrophobic surface: 613.967  Hydrophilic surface: 28.221
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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MMs00691341
CHEMBRIDGE-ZINC01227632