MMsINC Database Search


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MMsINC code: MMs01725427

Type: Neutral
Formula: C₁₃H₁₈N+

SMILES:

[NH+](C(Cc1ccccc1)C)(CC#C)C

InChI:

InChI=1/C13H17N/c1-4-10-14(3)12(2)11-13-8-6-5-7-9-13/h1,5-9,12H,10-11H2,2-3H3/p+1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.5863 kcal/mol

Physical Properties
Molecular Weight: 188.294 g/mol	logS: -2.53927	SlogP: 0.765478	Reactive groups: 0

Topological Properties
Globularity: 0.118298	Sterimol/B1: 2.13591	Sterimol/B2: 2.61852	Sterimol/B3: 4.18618
Sterimol/B4: 5.22568	Sterimol/L: 14.952

Surface and Volume Properties
Accessible surface: 446.937	Positive charged surface: 276.961	Negative charged surface: 169.975	Volume: 224.125
Hydrophobic surface: 383.967	Hydrophilic surface: 62.97

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

MMs01725428
FDA-ZINC01481771