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IBS-ZINC04915126

 MMsINC code: MMs01907679
Type: Neutral
Formula: C12H22N+
SMILES:   [N+](CC1(C2CC(C1)C=C2)C)(C)(C)C
InChI:   InChI=1/C12H22N/c1-12(9-13(2,3)4)8-10-5-6-11(12)7-10/h5-6,10-11H,7-9H2,1-4H3/q+1/t10-,11+,12-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=464.984 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.315 g/mol  logS: -0.98305  SlogP: 2.2949  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.348198  Sterimol/B1: 2.13836  Sterimol/B2: 3.41768  Sterimol/B3: 3.67066
  Sterimol/B4: 5.89801  Sterimol/L: 10.3989 
 
 Surface and Volume Properties
  Accessible surface: 366.43  Positive charged surface: 313.471  Negative charged surface: 52.959  Volume: 198.75
  Hydrophobic surface: 285.092  Hydrophilic surface: 81.338
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  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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Ions/Tautomers related molecules: no related molecules available.