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IBS-ZINC04815099

 MMsINC code: MMs01897869
Type: Tautomer
Formula: C14H24N+
SMILES:   [NH+](=C/C(C)C)/C12CC3CC(C1)CC(C2)C3
InChI:   InChI=1/C14H23N/c1-10(2)9-15-14-6-11-3-12(7-14)5-13(4-11)8-14/h9-13H,3-8H2,1-2H3/p+1/b15-9-/t11-,12+,13-,14-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.1203 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.353 g/mol  logS: -2.93085  SlogP: 1.7626  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.243619  Sterimol/B1: 2.40499  Sterimol/B2: 3.67163  Sterimol/B3: 4.19881
  Sterimol/B4: 4.9098  Sterimol/L: 11.2817 
 
 Surface and Volume Properties
  Accessible surface: 426.761  Positive charged surface: 355.495  Negative charged surface: 71.2666  Volume: 234.75
  Hydrophobic surface: 367.363  Hydrophilic surface: 59.398
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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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Parent related molecule:


MMs01897868
IBS-ZINC04815099