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CHEMBRIDGE-ZINC01226228

 MMsINC code: MMs00690701
Type: Tautomer
Formula: C22H36N2+2
SMILES:   [NH+]1(CC[NH+](CC1)C\C=C\c1ccccc1)CC(CCC=C(C)C)C
InChI:   InChI=1/C22H34N2/c1-20(2)9-7-10-21(3)19-24-17-15-23(16-18-24)14-8-13-22-11-5-4-6-12-22/h4-6,8-9,11-13,21H,7,10,14-19H2,1-3H3/p+2/b13-8+/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.4112 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.544 g/mol  logS: -4.34471  SlogP: 1.8657  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0440974  Sterimol/B1: 2.13554  Sterimol/B2: 4.50279  Sterimol/B3: 5.25277
  Sterimol/B4: 5.60486  Sterimol/L: 21.7268 
 
 Surface and Volume Properties
  Accessible surface: 699.926  Positive charged surface: 523.283  Negative charged surface: 176.644  Volume: 390
  Hydrophobic surface: 619.479  Hydrophilic surface: 80.447
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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:


MMs00690700
CHEMBRIDGE-ZINC01226228