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CHEMBRIDGE-ZINC01229313

 MMsINC code: MMs00691846
Type: Tautomer
Formula: C23H38N2+2
SMILES:   [NH+]1(CC[NH+](CC1)C\C=C\c1ccccc1)C1CCC(CC1)C(C)(C)C
InChI:   InChI=1/C23H36N2/c1-23(2,3)21-11-13-22(14-12-21)25-18-16-24(17-19-25)15-7-10-20-8-5-4-6-9-20/h4-10,21-22H,11-19H2,1-3H3/p+2/b10-7+/t21-,22-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.418 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.571 g/mol  logS: -5.29212  SlogP: 2.0881  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0423805  Sterimol/B1: 2.89623  Sterimol/B2: 3.50486  Sterimol/B3: 4.75872
  Sterimol/B4: 6.1057  Sterimol/L: 21.1669 
 
 Surface and Volume Properties
  Accessible surface: 677.882  Positive charged surface: 517.856  Negative charged surface: 160.026  Volume: 397.75
  Hydrophobic surface: 585.388  Hydrophilic surface: 92.494
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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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Parent related molecule:


MMs00691845
CHEMBRIDGE-ZINC01229313