MMsINC Database Search


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MMsINC code: MMs03263435

Type: Neutral
Formula: C₁₆H₁₉N₃

SMILES:

N(=Nc1ccc(cc1C)C)c1cc(C)c(N)cc1C

InChI:

InChI=1/C16H19N3/c1-10-5-6-15(12(3)7-10)18-19-16-9-11(2)14(17)8-13(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)=73.6071 kcal/mol

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

Topological Properties
Globularity: 0.0110586	Sterimol/B1: 2.50958	Sterimol/B2: 2.51343	Sterimol/B3: 4.7137
Sterimol/B4: 5.23661	Sterimol/L: 15.774

Surface and Volume Properties
Accessible surface: 523.277	Positive charged surface: 322.84	Negative charged surface: 200.437	Volume: 274.75
Hydrophobic surface: 471.339	Hydrophilic surface: 51.938

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.