MMsINC Database Search


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MMsINC code: MMs02278242

Type: Neutral
Formula: C₁₆H₁₈N+

SMILES:

[NH+]1(CCc2c(C1)cccc2)Cc1ccccc1

InChI:

InChI=1/C16H17N/c1-2-6-14(7-3-1)12-17-11-10-15-8-4-5-9-16(15)13-17/h1-9H,10-13H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.2059 kcal/mol

Physical Properties
Molecular Weight: 224.327 g/mol	logS: -3.18371	SlogP: 2.36057	Reactive groups: 0

Topological Properties
Globularity: 0.117991	Sterimol/B1: 3.34961	Sterimol/B2: 3.65989	Sterimol/B3: 4.31911
Sterimol/B4: 5.70333	Sterimol/L: 13.7802

Surface and Volume Properties
Accessible surface: 467.076	Positive charged surface: 306.281	Negative charged surface: 160.795	Volume: 248.875
Hydrophobic surface: 449.241	Hydrophilic surface: 17.835

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

MMs02278243
NCID-ZINC01634175