MMsINC Database Search


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MMsINC code: MMs00088337

Type: Neutral
Formula: C₁₆H₁₈N₃+

SMILES:

[nH+]1c2c(n(C)c1CCc1ccc(N)cc1)cccc2

InChI:

InChI=1/C16H17N3/c1-19-15-5-3-2-4-14(15)18-16(19)11-8-12-6-9-13(17)10-7-12/h2-7,9-10H,8,11,17H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.283 kcal/mol

Physical Properties
Molecular Weight: 252.341 g/mol	logS: -3.0913	SlogP: 2.71894	Reactive groups: 0

Topological Properties
Globularity: 0.0177559	Sterimol/B1: 2.1024	Sterimol/B2: 2.52244	Sterimol/B3: 3.062
Sterimol/B4: 6.62402	Sterimol/L: 16.8529

Surface and Volume Properties
Accessible surface: 513.898	Positive charged surface: 352.88	Negative charged surface: 161.018	Volume: 266
Hydrophobic surface: 389.125	Hydrophilic surface: 124.773

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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

MMs00088338
ASINEX-ZINC00189313