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MMsINC code: MMs01901180

Type: Ionized
Formula: C₁₆H₂₁N₂O+

SMILES:

O=C(C[NH+]1CCC(CC1)C)c1c2c([nH]c1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.5334 kcal/mol

Physical Properties
Molecular Weight: 257.357 g/mol	logS: -3.12256	SlogP: 1.6654	Reactive groups: 0

Topological Properties
Globularity: 0.0462685	Sterimol/B1: 3.30866	Sterimol/B2: 3.37962	Sterimol/B3: 3.5665
Sterimol/B4: 5.27187	Sterimol/L: 16.5475

Surface and Volume Properties
Accessible surface: 513.926	Positive charged surface: 355.675	Negative charged surface: 152.004	Volume: 270.75
Hydrophobic surface: 408.752	Hydrophilic surface: 105.174

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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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Parent related molecule:

MMs01901179
IBS-ZINC04844331