MMsINC Database Search


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MMsINC code: MMs02390383

Type: Neutral
Formula: C₁₂H₁₈N+

SMILES:

[N+]1(CCCC1c1ccccc1)(C)C

InChI:

InChI=1/C12H18N/c1-13(2)10-6-9-12(13)11-7-4-3-5-8-11/h3-5,7-8,12H,6,9-10H2,1-2H3/q+1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.1897 kcal/mol

Physical Properties
Molecular Weight: 176.283 g/mol	logS: -1.67833	SlogP: 2.6934	Reactive groups: 0

Topological Properties
Globularity: 0.258517	Sterimol/B1: 2.25288	Sterimol/B2: 3.74737	Sterimol/B3: 3.84222
Sterimol/B4: 5.58785	Sterimol/L: 10.8493

Surface and Volume Properties
Accessible surface: 381.953	Positive charged surface: 293.109	Negative charged surface: 88.844	Volume: 196.125
Hydrophobic surface: 343.651	Hydrophilic surface: 38.302

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.