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MMsINC code: MMs03297422

Type: Ionized
Formula: C₁₆H₂₁N₂O+

SMILES:

OCC1CC2C([NH+](C1)C)Cc1c3c2cccc3[nH]c1

InChI:

InChI=1/C16H20N2O/c1-18-8-10(9-19)5-13-12-3-2-4-14-16(12)11(7-17-14)6-15(13)18/h2-4,7,10,13,15,17,19H,5-6,8-9H2,1H3/p+1/t10-,13+,15+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.8846 kcal/mol

Physical Properties
Molecular Weight: 257.357 g/mol	logS: -1.86614	SlogP: 0.70307	Reactive groups: 0

Topological Properties
Globularity: 0.0972542	Sterimol/B1: 2.15272	Sterimol/B2: 2.99058	Sterimol/B3: 3.65513
Sterimol/B4: 7.41896	Sterimol/L: 12.9504

Surface and Volume Properties
Accessible surface: 470.163	Positive charged surface: 353.749	Negative charged surface: 111.317	Volume: 264.5
Hydrophobic surface: 343.59	Hydrophilic surface: 126.573

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 3

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:

MMs03297421
PUBCHEM-ZINC05525647