MMsINC Database Search


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MMsINC code: MMs02851195

Type: Ionized
Formula: C₁₆H₁₈N+

SMILES:

[NH+]1(CCc2c(C1)cccc2-c1ccccc1)C

InChI:

InChI=1/C16H17N/c1-17-11-10-16-14(12-17)8-5-9-15(16)13-6-3-2-4-7-13/h2-9H,10-12H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.8896 kcal/mol

Physical Properties
Molecular Weight: 224.327 g/mol	logS: -3.84219	SlogP: 2.19077	Reactive groups: 0

Topological Properties
Globularity: 0.106302	Sterimol/B1: 2.67784	Sterimol/B2: 3.57913	Sterimol/B3: 3.63846
Sterimol/B4: 7.25024	Sterimol/L: 13.4361

Surface and Volume Properties
Accessible surface: 462.382	Positive charged surface: 332.651	Negative charged surface: 129.206	Volume: 247.125
Hydrophobic surface: 419.371	Hydrophilic surface: 43.011

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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Parent related molecule:

MMs02851194
PUBCHEM-ZINC02014648