MMsINC Database Search


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MMsINC code: MMs03621587

Type: Neutral
Formula: C₁₆H₁₆N₃O+

SMILES:

O=C/1Nc2[n+](cccc2)\C\1=C\c1ccc(N(C)C)cc1

InChI:

InChI=1/C16H15N3O/c1-18(2)13-8-6-12(7-9-13)11-14-16(20)17-15-5-3-4-10-19(14)15/h3-11H,1-2H3/p+1/b14-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.932 kcal/mol

Physical Properties
Molecular Weight: 266.324 g/mol	logS: -2.92523	SlogP: 1.9903	Reactive groups: 0

Topological Properties
Globularity: 0.0269728	Sterimol/B1: 2.52481	Sterimol/B2: 3.31142	Sterimol/B3: 3.31743
Sterimol/B4: 4.83879	Sterimol/L: 16.5116

Surface and Volume Properties
Accessible surface: 500.758	Positive charged surface: 359.165	Negative charged surface: 141.593	Volume: 266.25
Hydrophobic surface: 404.961	Hydrophilic surface: 95.797

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.