MMsINC Database Search


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MMsINC code: MMs00433559

Type: Neutral
Formula: C₁₆H₁₉N₂O+

SMILES:

O=C(c1ccccc1)c1cc[n+](cc1)CCN(C)C

InChI:

InChI=1/C16H19N2O/c1-17(2)12-13-18-10-8-15(9-11-18)16(19)14-6-4-3-5-7-14/h3-11H,12-13H2,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.5804 kcal/mol

Physical Properties
Molecular Weight: 255.341 g/mol	logS: -1.96706	SlogP: 2.0331	Reactive groups: 0

Topological Properties
Globularity: 0.0593395	Sterimol/B1: 2.35297	Sterimol/B2: 4.21323	Sterimol/B3: 4.46328
Sterimol/B4: 4.49882	Sterimol/L: 16.1996

Surface and Volume Properties
Accessible surface: 515.871	Positive charged surface: 381.714	Negative charged surface: 134.156	Volume: 271.375
Hydrophobic surface: 446.771	Hydrophilic surface: 69.1

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.