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MMsINC code: MMs01894317

Type: Ionized
Formula: C₁₆H₂₁N₂O+

SMILES:

O=C(C[NH+]1CCCCC1C)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C16H20N2O/c1-12-6-4-5-9-18(12)11-16(19)14-10-17-15-8-3-2-7-13(14)15/h2-3,7-8,10,12,17H,4-6,9,11H2,1H3/p+1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.3783 kcal/mol

Physical Properties
Molecular Weight: 257.357 g/mol	logS: -2.93455	SlogP: 1.8079	Reactive groups: 0

Topological Properties
Globularity: 0.096128	Sterimol/B1: 2.37944	Sterimol/B2: 3.23946	Sterimol/B3: 5.23439
Sterimol/B4: 5.44903	Sterimol/L: 15.4804

Surface and Volume Properties
Accessible surface: 497.664	Positive charged surface: 342.092	Negative charged surface: 150.488	Volume: 271.375
Hydrophobic surface: 410.078	Hydrophilic surface: 87.586

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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

search links for this molecule:

Parent related molecule:

MMs01894316
IBS-ZINC04802441