MMsINC Database Search


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MMsINC code: MMs00135598

Type: Tautomer
Formula: C₁₇H₁₉N₃

SMILES:

n1c2c(n(C(C)C)c1NCc1ccccc1)cccc2

InChI:

InChI=1/C17H19N3/c1-13(2)20-16-11-7-6-10-15(16)19-17(20)18-12-14-8-4-3-5-9-14/h3-11,13H,12H2,1-2H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.1961 kcal/mol

Physical Properties
Molecular Weight: 265.36 g/mol	logS: -4.51911	SlogP: 4.5912	Reactive groups: 0

Topological Properties
Globularity: 0.0940598	Sterimol/B1: 2.37367	Sterimol/B2: 2.55421	Sterimol/B3: 4.87548
Sterimol/B4: 7.20017	Sterimol/L: 15.867

Surface and Volume Properties
Accessible surface: 532.674	Positive charged surface: 318.76	Negative charged surface: 213.914	Volume: 281.875
Hydrophobic surface: 459.393	Hydrophilic surface: 73.281

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

MMs00135597
ASINEX-ZINC00458664