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PUBCHEM-ZINC03738317

 MMsINC code: MMs03065276
Type: Ionized
Formula: C22H27N2O2+
SMILES:   O(CC(C)C)c1cc(ccc1)C1[NH2+]CCc2c1[nH]c1c2cc(OC)cc1
InChI:   InChI=1/C22H26N2O2/c1-14(2)13-26-17-6-4-5-15(11-17)21-22-18(9-10-23-21)19-12-16(25-3)7-8-20(19)24-22/h4-8,11-12,14,21,23-24H,9-10,13H2,1-3H3/p+1/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.6732 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.47 g/mol  logS: -4.32709  SlogP: 3.51567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0463832  Sterimol/B1: 2.86268  Sterimol/B2: 3.09351  Sterimol/B3: 5.002
  Sterimol/B4: 7.70533  Sterimol/L: 20.6331 
 
 Surface and Volume Properties
  Accessible surface: 664.922  Positive charged surface: 497.1  Negative charged surface: 162.525  Volume: 365.25
  Hydrophobic surface: 557.374  Hydrophilic surface: 107.548
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs03065275
PUBCHEM-ZINC03738317