MMsINC Database Search


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MMsINC code: MMs02243639

Type: Neutral
Formula: C₁₅H₁₆N+

SMILES:

[NH+]1(CCc2c(C1)cccc2)C=C1C=CC=C1

InChI:

InChI=1/C15H15N/c1-2-6-13(5-1)11-16-10-9-14-7-3-4-8-15(14)12-16/h1-8,11H,9-10,12H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.6336 kcal/mol

Physical Properties
Molecular Weight: 210.3 g/mol	logS: -2.85845	SlogP: 1.90387	Reactive groups: 0

Topological Properties
Globularity: 0.0972737	Sterimol/B1: 3.1411	Sterimol/B2: 3.47866	Sterimol/B3: 3.745
Sterimol/B4: 4.82939	Sterimol/L: 14.5189

Surface and Volume Properties
Accessible surface: 450.06	Positive charged surface: 283.271	Negative charged surface: 162.22	Volume: 231.25
Hydrophobic surface: 432.168	Hydrophilic surface: 17.892

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

MMs02243640
NCID-ZINC01587976