MMsINC Database Search


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MMsINC code: MMs00058021

Type: Neutral
Formula: C₁₆H₁₇N₂O+

SMILES:

O=C(\C=C\[n+]1ccc(N(C)C)cc1)c1ccccc1

InChI:

InChI=1/C16H17N2O/c1-17(2)15-8-11-18(12-9-15)13-10-16(19)14-6-4-3-5-7-14/h3-13H,1-2H3/q+1/b13-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.076 kcal/mol

Physical Properties
Molecular Weight: 253.325 g/mol	logS: -2.29559	SlogP: 2.3937	Reactive groups: 1

Topological Properties
Globularity: 0.0052531	Sterimol/B1: 2.43137	Sterimol/B2: 2.51487	Sterimol/B3: 2.52024
Sterimol/B4: 6.39343	Sterimol/L: 17.0339

Surface and Volume Properties
Accessible surface: 507.502	Positive charged surface: 359.461	Negative charged surface: 148.041	Volume: 265.5
Hydrophobic surface: 424.573	Hydrophilic surface: 82.929

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
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.