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MMsINC code: MMs01895978

Type: Ionized
Formula: C₁₆H₂₃N₂O+

SMILES:

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

InChI:

InChI=1/C16H22N2O/c1-12-6-4-5-9-18(12)11-16(19)14-10-17-15-8-3-2-7-13(14)15/h2-3,7-8,10,12,16-17,19H,4-6,9,11H2,1H3/p+1/t12-,16+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.6878 kcal/mol

Physical Properties
Molecular Weight: 259.373 g/mol	logS: -2.40066	SlogP: 1.7541	Reactive groups: 0

Topological Properties
Globularity: 0.071024	Sterimol/B1: 2.14271	Sterimol/B2: 2.57935	Sterimol/B3: 4.65951
Sterimol/B4: 6.57112	Sterimol/L: 15.3178

Surface and Volume Properties
Accessible surface: 506.441	Positive charged surface: 361.367	Negative charged surface: 139.664	Volume: 276.25
Hydrophobic surface: 407.563	Hydrophilic surface: 98.878

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs01895977
IBS-ZINC04812398