MMsINC Database Search


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MMsINC code: MMs00416234

Type: Neutral
Formula: C₁₆H₁₇N₂O+

SMILES:

O=C(N1CCCc2c1cccc2)C[n+]1ccccc1

InChI:

InChI=1/C16H17N2O/c19-16(13-17-10-4-1-5-11-17)18-12-6-8-14-7-2-3-9-15(14)18/h1-5,7,9-11H,6,8,12-13H2/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.8593 kcal/mol

Physical Properties
Molecular Weight: 253.325 g/mol	logS: -2.27244	SlogP: 2.21987	Reactive groups: 0

Topological Properties
Globularity: 0.0800627	Sterimol/B1: 3.59926	Sterimol/B2: 3.73983	Sterimol/B3: 4.59758
Sterimol/B4: 5.49751	Sterimol/L: 14.4262

Surface and Volume Properties
Accessible surface: 481.63	Positive charged surface: 331.579	Negative charged surface: 150.052	Volume: 257.625
Hydrophobic surface: 437.329	Hydrophilic surface: 44.301

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.