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MMsINC code: MMs01243190

Type: Neutral
Formula: C₁₅H₁₆N+

SMILES:

[NH+](C)(C)C1c2c(-c3c1cccc3)cccc2

InChI:

InChI=1/C15H15N/c1-16(2)15-13-9-5-3-7-11(13)12-8-4-6-10-14(12)15/h3-10,15H,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.5097 kcal/mol

Physical Properties
Molecular Weight: 210.3 g/mol	logS: -3.78072	SlogP: 1.9964	Reactive groups: 0

Topological Properties
Globularity: 0.149386	Sterimol/B1: 2.02355	Sterimol/B2: 3.40356	Sterimol/B3: 4.88195
Sterimol/B4: 7.29987	Sterimol/L: 11.3394

Surface and Volume Properties
Accessible surface: 430.176	Positive charged surface: 287.062	Negative charged surface: 137.261	Volume: 231.75
Hydrophobic surface: 383.88	Hydrophilic surface: 46.296

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

MMs01243191
ENAMINE-ZINC01662425