MMsINC Database Search


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MMsINC code: MMs03250250

Type: Neutral
Formula: C₁₃H₁₄N+

SMILES:

[n+]1(ccccc1)C(C)c1ccccc1

InChI:

InChI=1/C13H14N/c1-12(13-8-4-2-5-9-13)14-10-6-3-7-11-14/h2-12H,1H3/q+1/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.6945 kcal/mol

Physical Properties
Molecular Weight: 184.262 g/mol	logS: -2.09147	SlogP: 2.6789	Reactive groups: 0

Topological Properties
Globularity: 0.288351	Sterimol/B1: 2.03527	Sterimol/B2: 3.62908	Sterimol/B3: 4.1259
Sterimol/B4: 5.62132	Sterimol/L: 11.6494

Surface and Volume Properties
Accessible surface: 403.134	Positive charged surface: 251.229	Negative charged surface: 151.904	Volume: 201.375
Hydrophobic surface: 366.062	Hydrophilic surface: 37.072

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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.