MMsINC Database Search


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MMsINC code: MMs02613520

Type: Neutral
Formula: C₂₀H₂₀N₄

SMILES:

n1c(cc(nc1-c1ccccc1)N1CCCCC1)-c1ncccc1

InChI:

InChI=1/C20H20N4/c1-3-9-16(10-4-1)20-22-18(17-11-5-6-12-21-17)15-19(23-20)24-13-7-2-8-14-24/h1,3-6,9-12,15H,2,7-8,13-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.049 kcal/mol

Physical Properties
Molecular Weight: 316.408 g/mol	logS: -5.07206	SlogP: 4.1959	Reactive groups: 0

Topological Properties
Globularity: 0.029501	Sterimol/B1: 2.52508	Sterimol/B2: 2.91887	Sterimol/B3: 3.34335
Sterimol/B4: 12.0962	Sterimol/L: 14.8378

Surface and Volume Properties
Accessible surface: 583.297	Positive charged surface: 383.038	Negative charged surface: 194.724	Volume: 321.375
Hydrophobic surface: 533.007	Hydrophilic surface: 50.29

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Ions/Tautomers related molecules: no related molecules available.