MMsINC Database Search


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MMsINC code: MMs02366171

Type: Neutral
Formula: C₁₂H₂₀N+

SMILES:

[N+](Cc1cccc(C)c1C)(C)(C)C

InChI:

InChI=1/C12H20N/c1-10-7-6-8-12(11(10)2)9-13(3,4)5/h6-8H,9H2,1-5H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.7131 kcal/mol

Physical Properties
Molecular Weight: 178.299 g/mol	logS: -2.07379	SlogP: 2.77604	Reactive groups: 0

Topological Properties
Globularity: 0.144747	Sterimol/B1: 2.84397	Sterimol/B2: 3.01038	Sterimol/B3: 3.47
Sterimol/B4: 5.86677	Sterimol/L: 11.3904

Surface and Volume Properties
Accessible surface: 391.273	Positive charged surface: 302.354	Negative charged surface: 88.9191	Volume: 206.75
Hydrophobic surface: 339.565	Hydrophilic surface: 51.708

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.