MMsINC Database Search


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MMsINC code: MMs01748884

Type: Tautomer
Formula: C₂₂H₁₉N₃

SMILES:

n12c3c(nc1NC(CC2c1ccccc1)c1ccccc1)cccc3

InChI:

InChI=1/C22H19N3/c1-3-9-16(10-4-1)19-15-21(17-11-5-2-6-12-17)25-20-14-8-7-13-18(20)23-22(25)24-19/h1-14,19,21H,15H2,(H,23,24)/t19-,21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.289 kcal/mol

Physical Properties
Molecular Weight: 325.415 g/mol	logS: -5.9832	SlogP: 5.3736	Reactive groups: 0

Topological Properties
Globularity: 0.260044	Sterimol/B1: 2.36638	Sterimol/B2: 5.51488	Sterimol/B3: 5.72626
Sterimol/B4: 6.1181	Sterimol/L: 13.1613

Surface and Volume Properties
Accessible surface: 558.066	Positive charged surface: 323.185	Negative charged surface: 234.882	Volume: 326.875
Hydrophobic surface: 500.352	Hydrophilic surface: 57.714

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 0

search links for this molecule:

Parent related molecule:

MMs01748883
IBS-ZINC00534229