MMsINC Database Search


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MMsINC code: MMs00693405

Type: Neutral
Formula: C₁₇H₁₈N+

SMILES:

[N+]=1(c2c(cccc2)C(C)(C)C=1C)c1ccccc1

InChI:

InChI=1/C17H18N/c1-13-17(2,3)15-11-7-8-12-16(15)18(13)14-9-5-4-6-10-14/h4-12H,1-3H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.583 kcal/mol

Physical Properties
Molecular Weight: 236.338 g/mol	logS: -4.12877	SlogP: 4.2734	Reactive groups: 0

Topological Properties
Globularity: 0.125781	Sterimol/B1: 2.13282	Sterimol/B2: 3.43954	Sterimol/B3: 3.7849
Sterimol/B4: 8.34055	Sterimol/L: 12.4159

Surface and Volume Properties
Accessible surface: 459.478	Positive charged surface: 277.275	Negative charged surface: 182.203	Volume: 255.875
Hydrophobic surface: 422.563	Hydrophilic surface: 36.915

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: no related molecules available.