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MMsINC code: MMs00433596

Type: Neutral
Formula: C₁₄H₁₇N₂+

SMILES:

[nH+]1c2c(CCCC2)c(N)c2cc(ccc12)C

InChI:

InChI=1/C14H16N2/c1-9-6-7-13-11(8-9)14(15)10-4-2-3-5-12(10)16-13/h6-8H,2-5H2,1H3,(H2,15,16)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.0189 kcal/mol

Physical Properties
Molecular Weight: 213.304 g/mol	logS: -3.23264	SlogP: 2.42326	Reactive groups: 0

Topological Properties
Globularity: 0.0279419	Sterimol/B1: 2.92086	Sterimol/B2: 2.94907	Sterimol/B3: 4.01105
Sterimol/B4: 4.98768	Sterimol/L: 13.4695

Surface and Volume Properties
Accessible surface: 435.99	Positive charged surface: 315.237	Negative charged surface: 115.347	Volume: 225.375
Hydrophobic surface: 364.133	Hydrophilic surface: 71.857

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
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

MMs00433597
ASINEX-ZINC05005051