MMsINC Database Search


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MMsINC code: MMs01243611

Type: Neutral
Formula: C₁₂H₁₄N+

SMILES:

[n+]1(c2c(cccc2)ccc1)CCC

InChI:

InChI=1/C12H14N/c1-2-9-13-10-5-7-11-6-3-4-8-12(11)13/h3-8,10H,2,9H2,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.1901 kcal/mol

Physical Properties
Molecular Weight: 172.251 g/mol	logS: -2.37202	SlogP: 2.8037	Reactive groups: 0

Topological Properties
Globularity: 0.061978	Sterimol/B1: 2.43141	Sterimol/B2: 3.12056	Sterimol/B3: 4.27608
Sterimol/B4: 5.76291	Sterimol/L: 11.3518

Surface and Volume Properties
Accessible surface: 383.852	Positive charged surface: 252.501	Negative charged surface: 126.381	Volume: 188.875
Hydrophobic surface: 335.434	Hydrophilic surface: 48.418

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.