MMsINC Database Search


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MMsINC code: MMs02368561

Type: Neutral
Formula: C₁₄H₂₂N+

SMILES:

[N+](CCC\C=C\c1ccccc1)(C)(C)C

InChI:

InChI=1/C14H22N/c1-15(2,3)13-9-5-8-12-14-10-6-4-7-11-14/h4,6-8,10-12H,5,9,13H2,1-3H3/q+1/b12-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.7181 kcal/mol

Physical Properties
Molecular Weight: 204.337 g/mol	logS: -2.34236	SlogP: 3.1862	Reactive groups: 0

Topological Properties
Globularity: 0.0606364	Sterimol/B1: 2.53452	Sterimol/B2: 3.4945	Sterimol/B3: 3.86154
Sterimol/B4: 5.27318	Sterimol/L: 15.6492

Surface and Volume Properties
Accessible surface: 479.227	Positive charged surface: 360.258	Negative charged surface: 118.969	Volume: 240.125
Hydrophobic surface: 413.391	Hydrophilic surface: 65.836

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.