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MMsINC code: MMs01739124

Type: Tautomer
Formula: C₁₉H₂₂N₄

SMILES:

[nH]1c2cc(\N=C/c3ccc(N(CC)CC)cc3)ccc2nc1C

InChI:

InChI=1/C19H22N4/c1-4-23(5-2)17-9-6-15(7-10-17)13-20-16-8-11-18-19(12-16)22-14(3)21-18/h6-13H,4-5H2,1-3H3,(H,21,22)/b20-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.878 kcal/mol

Physical Properties
Molecular Weight: 306.413 g/mol	logS: -4.30344	SlogP: 4.46812	Reactive groups: 0

Topological Properties
Globularity: 0.110969	Sterimol/B1: 2.11598	Sterimol/B2: 2.48751	Sterimol/B3: 5.82884
Sterimol/B4: 8.83351	Sterimol/L: 15.4165

Surface and Volume Properties
Accessible surface: 570.95	Positive charged surface: 392.03	Negative charged surface: 178.919	Volume: 316.875
Hydrophobic surface: 435.312	Hydrophilic surface: 135.638

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:

MMs01739121
IBS-ZINC00494165