MMsINC Database Search


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MMsINC code: MMs02689433

Type: Neutral
Formula: C₁₆H₁₆N₃O₂+

SMILES:

O=C1N(C[n+]2ccc(N(C)C)cc2)C(=O)c2c1cccc2

InChI:

InChI=1/C16H16N3O2/c1-17(2)12-7-9-18(10-8-12)11-19-15(20)13-5-3-4-6-14(13)16(19)21/h3-10H,11H2,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.6102 kcal/mol

Physical Properties
Molecular Weight: 282.323 g/mol	logS: -1.97346	SlogP: 1.5602	Reactive groups: 0

Topological Properties
Globularity: 0.132363	Sterimol/B1: 2.52386	Sterimol/B2: 2.73878	Sterimol/B3: 5.25658
Sterimol/B4: 5.46419	Sterimol/L: 14.8773

Surface and Volume Properties
Accessible surface: 511.929	Positive charged surface: 365.405	Negative charged surface: 146.525	Volume: 274.875
Hydrophobic surface: 410.934	Hydrophilic surface: 100.995

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