MMsINC Database Search


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MMsINC code: MMs00385764

Type: Tautomer
Formula: C₂₀H₂₄N₆

SMILES:

n1nnn(CCc2ccccc2)c1CN1CCN(CC1)c1ccccc1

InChI:

InChI=1/C20H24N6/c1-3-7-18(8-4-1)11-12-26-20(21-22-23-26)17-24-13-15-25(16-14-24)19-9-5-2-6-10-19/h1-10H,11-17H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=148.914 kcal/mol

Physical Properties
Molecular Weight: 348.454 g/mol	logS: -2.6327	SlogP: 2.77077	Reactive groups: 0

Topological Properties
Globularity: 0.0995582	Sterimol/B1: 2.50394	Sterimol/B2: 3.18451	Sterimol/B3: 4.76071
Sterimol/B4: 9.1239	Sterimol/L: 16.4922

Surface and Volume Properties
Accessible surface: 619.605	Positive charged surface: 357.624	Negative charged surface: 227.747	Volume: 349.25
Hydrophobic surface: 552.366	Hydrophilic surface: 67.239

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs00385763
ASINEX-ZINC04857072