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MMsINC code: MMs00925645

Type: Tautomer
Formula: C₂₁H₂₄N₄

SMILES:

[nH]1c2c(nc1C(C)C)cc(cc2)Cc1cc2nc([nH]c2cc1)C(C)C

InChI:

InChI=1/C21H24N4/c1-12(2)20-22-16-7-5-14(10-18(16)24-20)9-15-6-8-17-19(11-15)25-21(23-17)13(3)4/h5-8,10-13H,9H2,1-4H3,(H,22,24)(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.5888 kcal/mol

Physical Properties
Molecular Weight: 332.451 g/mol	logS: -5.13232	SlogP: 5.27677	Reactive groups: 0

Topological Properties
Globularity: 0.0767191	Sterimol/B1: 2.02266	Sterimol/B2: 3.52842	Sterimol/B3: 5.49885
Sterimol/B4: 7.61268	Sterimol/L: 19.2202

Surface and Volume Properties
Accessible surface: 634.713	Positive charged surface: 419.293	Negative charged surface: 215.42	Volume: 345.25
Hydrophobic surface: 481.832	Hydrophilic surface: 152.881

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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: 1	Oprea's lead like rule: 1

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Parent related molecule:

MMs00925644
CHEMDIV-ZINC04094925