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ASINEX-ZINC02498063

 MMsINC code: MMs00273603
Type: Tautomer
Formula: C18H38N3+3
SMILES:   [NH+](CC1C2CC(C1)C=C2)(CCC[NH+](C)C)CCC[NH+](C)C
InChI:   InChI=1/C18H35N3/c1-19(2)9-5-11-21(12-6-10-20(3)4)15-18-14-16-7-8-17(18)13-16/h7-8,16-18H,5-6,9-15H2,1-4H3/p+3/t16-,17+,18-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.3972 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.523 g/mol  logS: -1.03781  SlogP: -1.8473  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0893669  Sterimol/B1: 2.40978  Sterimol/B2: 3.50627  Sterimol/B3: 4.31641
  Sterimol/B4: 8.05556  Sterimol/L: 17.192 
 
 Surface and Volume Properties
  Accessible surface: 632.019  Positive charged surface: 583.127  Negative charged surface: 48.8916  Volume: 355.25
  Hydrophobic surface: 467.91  Hydrophilic surface: 164.109
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 3
  Chiral centers: 3
 
 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:


MMs00273602
ASINEX-ZINC02498063