MMsINC Database Search


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MMsINC code: MMs00830712

Type: Neutral
Formula: C₂₀H₂₂N₄

SMILES:

n1c(NCc2ccccc2)c2c(nc1N1CCCCC1)cccc2

InChI:

InChI=1/C20H22N4/c1-3-9-16(10-4-1)15-21-19-17-11-5-6-12-18(17)22-20(23-19)24-13-7-2-8-14-24/h1,3-6,9-12H,2,7-8,13-15H2,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.3561 kcal/mol

Physical Properties
Molecular Weight: 318.424 g/mol	logS: -5.29334	SlogP: 4.4986	Reactive groups: 0

Topological Properties
Globularity: 0.0597539	Sterimol/B1: 3.4533	Sterimol/B2: 3.59769	Sterimol/B3: 3.71722
Sterimol/B4: 8.93333	Sterimol/L: 16.5259

Surface and Volume Properties
Accessible surface: 600.502	Positive charged surface: 401.591	Negative charged surface: 193.786	Volume: 326.375
Hydrophobic surface: 548.65	Hydrophilic surface: 51.852

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

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Ions/Tautomers related molecules: no related molecules available.