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MMsINC code: MMs02247649

Type: Neutral
Formula: C₁₇H₂₂N+

SMILES:

[NH3+]CC(C(C)C)(c1ccccc1)c1ccccc1

InChI:

InChI=1/C17H21N/c1-14(2)17(13-18,15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,14H,13,18H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.0824 kcal/mol

Physical Properties
Molecular Weight: 240.37 g/mol	logS: -3.96155	SlogP: 2.8706	Reactive groups: 0

Topological Properties
Globularity: 0.362098	Sterimol/B1: 2.37995	Sterimol/B2: 3.34497	Sterimol/B3: 5.43171
Sterimol/B4: 7.84271	Sterimol/L: 12.3949

Surface and Volume Properties
Accessible surface: 470.598	Positive charged surface: 315.415	Negative charged surface: 155.183	Volume: 274.25
Hydrophobic surface: 387.143	Hydrophilic surface: 83.455

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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

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Ions/Tautomers related molecules

MMs02247650
NCID-ZINC01593307