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MMsINC code: MMs01894729

Type: Ionized
Formula: C₁₆H₂₃N₂O+

SMILES:

OC(C[NH+]1CCCCC1)c1c2c([nH]c1C)cccc2

InChI:

InChI=1/C16H22N2O/c1-12-16(13-7-3-4-8-14(13)17-12)15(19)11-18-9-5-2-6-10-18/h3-4,7-8,15,17,19H,2,5-6,9-11H2,1H3/p+1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.8557 kcal/mol

Physical Properties
Molecular Weight: 259.373 g/mol	logS: -2.38684	SlogP: 1.67402	Reactive groups: 0

Topological Properties
Globularity: 0.0658704	Sterimol/B1: 2.04453	Sterimol/B2: 3.28931	Sterimol/B3: 3.79544
Sterimol/B4: 8.53185	Sterimol/L: 14.64

Surface and Volume Properties
Accessible surface: 510.617	Positive charged surface: 373.366	Negative charged surface: 134.029	Volume: 277
Hydrophobic surface: 435.037	Hydrophilic surface: 75.58

Pharmacophoric Properties
Hydrogen bond donors: 2	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

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Parent related molecule:

MMs01894728
IBS-ZINC04808303