MMsINC Database Search


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MMsINC code: MMs02621277

Type: Neutral
Formula: C₁₂H₂₀N+

SMILES:

[N+](CC(C)c1ccccc1)(C)(C)C

InChI:

InChI=1/C12H20N/c1-11(10-13(2,3)4)12-8-6-5-7-9-12/h5-9,11H,10H2,1-4H3/q+1/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.9219 kcal/mol

Physical Properties
Molecular Weight: 178.299 g/mol	logS: -1.38919	SlogP: 2.4963	Reactive groups: 0

Topological Properties
Globularity: 0.328008	Sterimol/B1: 2.09404	Sterimol/B2: 3.66832	Sterimol/B3: 3.8177
Sterimol/B4: 6.79253	Sterimol/L: 10.9155

Surface and Volume Properties
Accessible surface: 389.499	Positive charged surface: 308.025	Negative charged surface: 81.4736	Volume: 208.375
Hydrophobic surface: 323.225	Hydrophilic surface: 66.274

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
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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Ions/Tautomers related molecules: no related molecules available.