MMsINC Database Search


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MMsINC code: MMs01741380

Type: Neutral
Formula: C₁₇H₁₆N₃O+

SMILES:

O=C(n1cc[n+](c1)C)N(c1ccccc1)c1ccccc1

InChI:

InChI=1/C17H16N3O/c1-18-12-13-19(14-18)17(21)20(15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2-14H,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=148.502 kcal/mol

Physical Properties
Molecular Weight: 278.335 g/mol	logS: -3.52299	SlogP: 3.4782	Reactive groups: 0

Topological Properties
Globularity: 0.0752546	Sterimol/B1: 3.15487	Sterimol/B2: 3.60936	Sterimol/B3: 3.69252
Sterimol/B4: 7.91298	Sterimol/L: 14.4992

Surface and Volume Properties
Accessible surface: 501.886	Positive charged surface: 351.866	Negative charged surface: 150.02	Volume: 274.625
Hydrophobic surface: 412.628	Hydrophilic surface: 89.258

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.