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MMsINC code: MMs00837206

Type: Ionized
Formula: C₁₇H₂₂NO+

SMILES:

OC(CC[NH+](C)C)(c1ccccc1)c1ccccc1

InChI:

InChI=1/C17H21NO/c1-18(2)14-13-17(19,15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,19H,13-14H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.6688 kcal/mol

Physical Properties
Molecular Weight: 256.369 g/mol	logS: -2.99907	SlogP: 1.7686	Reactive groups: 0

Topological Properties
Globularity: 0.202521	Sterimol/B1: 2.93162	Sterimol/B2: 3.94967	Sterimol/B3: 5.12144
Sterimol/B4: 7.36018	Sterimol/L: 13.6049

Surface and Volume Properties
Accessible surface: 517.821	Positive charged surface: 374.924	Negative charged surface: 142.897	Volume: 285.625
Hydrophobic surface: 437.305	Hydrophilic surface: 80.516

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

search links for this molecule:

Parent related molecule:

MMs00837205
CHEMDIV-ZINC00189717