MMsINC Database Search


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MMsINC code: MMs02142062

Type: Tautomer
Formula: C₁₉H₁₉N₃

SMILES:

[nH]1nc(-c2ccccc2)c(c1)CN1CCc2c(C1)cccc2

InChI:

InChI=1/C19H19N3/c1-2-7-16(8-3-1)19-18(12-20-21-19)14-22-11-10-15-6-4-5-9-17(15)13-22/h1-9,12H,10-11,13-14H2,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.4766 kcal/mol

Physical Properties
Molecular Weight: 289.382 g/mol	logS: -4.03932	SlogP: 4.16777	Reactive groups: 0

Topological Properties
Globularity: 0.152882	Sterimol/B1: 2.5004	Sterimol/B2: 2.99488	Sterimol/B3: 4.70819
Sterimol/B4: 8.35809	Sterimol/L: 14.2807

Surface and Volume Properties
Accessible surface: 526.642	Positive charged surface: 321.873	Negative charged surface: 204.769	Volume: 297.75
Hydrophobic surface: 437.84	Hydrophilic surface: 88.802

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

search links for this molecule:

Parent related molecule:

MMs02142061
MAYBRIDGE-ZINC00152359