MMsINC Database Search


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MMsINC code: MMs02285780

Type: Ionized
Formula: C₁₆H₂₁N₂O+

SMILES:

OCC=1CC[NH+](CC=1)CCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C16H20N2O/c19-12-13-5-8-18(9-6-13)10-7-14-11-17-16-4-2-1-3-15(14)16/h1-5,11,17,19H,6-10,12H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.9628 kcal/mol

Physical Properties
Molecular Weight: 257.357 g/mol	logS: -1.92694	SlogP: 0.91767	Reactive groups: 0

Topological Properties
Globularity: 0.0539363	Sterimol/B1: 2.55156	Sterimol/B2: 3.10148	Sterimol/B3: 3.54077
Sterimol/B4: 6.62783	Sterimol/L: 16.5216

Surface and Volume Properties
Accessible surface: 519.883	Positive charged surface: 376.281	Negative charged surface: 139.41	Volume: 271.375
Hydrophobic surface: 377.495	Hydrophilic surface: 142.388

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Parent related molecule:

MMs02285779
NCID-ZINC01644757