MMsINC Database Search


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MMsINC code: MMs02323199

Type: Neutral
Formula: C₁₁H₁₆N+

SMILES:

[N+]1(Cc2c(C1)cccc2)(CC)C

InChI:

InChI=1/C11H16N/c1-3-12(2)8-10-6-4-5-7-11(10)9-12/h4-7H,3,8-9H2,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.6746 kcal/mol

Physical Properties
Molecular Weight: 162.256 g/mol	logS: -1.57556	SlogP: 2.6995	Reactive groups: 0

Topological Properties
Globularity: 0.132564	Sterimol/B1: 3.00662	Sterimol/B2: 3.41007	Sterimol/B3: 3.79137
Sterimol/B4: 4.43717	Sterimol/L: 11.8222

Surface and Volume Properties
Accessible surface: 369.768	Positive charged surface: 271.716	Negative charged surface: 98.0517	Volume: 185.125
Hydrophobic surface: 319.622	Hydrophilic surface: 50.146

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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Ions/Tautomers related molecules: no related molecules available.