MMsINC Database Search


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MMsINC code: MMs02308286

Type: Neutral
Formula: C₁₆H₂₆N+

SMILES:

[NH+](Cc1ccccc1)(CCC1CCCCC1)C

InChI:

InChI=1/C16H25N/c1-17(14-16-10-6-3-7-11-16)13-12-15-8-4-2-5-9-15/h3,6-7,10-11,15H,2,4-5,8-9,12-14H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.0934 kcal/mol

Physical Properties
Molecular Weight: 232.391 g/mol	logS: -4.23498	SlogP: 2.9381	Reactive groups: 0

Topological Properties
Globularity: 0.0587288	Sterimol/B1: 2.20675	Sterimol/B2: 2.70617	Sterimol/B3: 4.85771
Sterimol/B4: 5.08644	Sterimol/L: 16.7411

Surface and Volume Properties
Accessible surface: 514.526	Positive charged surface: 404.187	Negative charged surface: 110.339	Volume: 277
Hydrophobic surface: 485.144	Hydrophilic surface: 29.382

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

MMs02308287
NCID-ZINC01672196