MMsINC Database Search


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MMsINC code: MMs00805056

Type: Neutral
Formula: C₂₀H₂₂N₄O₄

SMILES:

o1nc(nc1CCCC(=O)Nc1cccnc1)-c1cc(OCC)c(OC)cc1

InChI:

InChI=1/C20H22N4O4/c1-3-27-17-12-14(9-10-16(17)26-2)20-23-19(28-24-20)8-4-7-18(25)22-15-6-5-11-21-13-15/h5-6,9-13H,3-4,7-8H2,1-2H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.476 kcal/mol

Physical Properties
Molecular Weight: 382.42 g/mol	logS: -4.46871	SlogP: 3.50027	Reactive groups: 0

Topological Properties
Globularity: 0.0671507	Sterimol/B1: 2.56725	Sterimol/B2: 3.75646	Sterimol/B3: 5.61608
Sterimol/B4: 8.22637	Sterimol/L: 20.8821

Surface and Volume Properties
Accessible surface: 704.438	Positive charged surface: 511.876	Negative charged surface: 192.561	Volume: 360.375
Hydrophobic surface: 559.276	Hydrophilic surface: 145.162

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.