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MMsINC code: MMs03216591

Type: Neutral
Formula: C₁₆H₁₉N₃

SMILES:

N(=Nc1cccc(C)c1C)c1ccc(N)c(C)c1C

InChI:

InChI=1/C16H19N3/c1-10-6-5-7-15(11(10)2)18-19-16-9-8-14(17)12(3)13(16)4/h5-9H,17H2,1-4H3/b19-18+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.0403 kcal/mol

Physical Properties
Molecular Weight: 253.349 g/mol	logS: -3.95389	SlogP: 4.91788	Reactive groups: 0

Topological Properties
Globularity: 0.0107557	Sterimol/B1: 2.51191	Sterimol/B2: 2.51282	Sterimol/B3: 3.85241
Sterimol/B4: 5.60252	Sterimol/L: 15.3739

Surface and Volume Properties
Accessible surface: 508.618	Positive charged surface: 307.582	Negative charged surface: 201.035	Volume: 269.5
Hydrophobic surface: 457.387	Hydrophilic surface: 51.231

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