MMsINC Database Search


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MMsINC code: MMs00323248

Type: Neutral
Formula: C₁₈H₁₈N₄O₄

SMILES:

o1nc(nc1CCC(=O)Nc1cccnc1)-c1cc(OC)c(OC)cc1

InChI:

InChI=1/C18H18N4O4/c1-24-14-6-5-12(10-15(14)25-2)18-21-17(26-22-18)8-7-16(23)20-13-4-3-9-19-11-13/h3-6,9-11H,7-8H2,1-2H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.603 kcal/mol

Physical Properties
Molecular Weight: 354.366 g/mol	logS: -3.93973	SlogP: 2.72007	Reactive groups: 0

Topological Properties
Globularity: 0.027355	Sterimol/B1: 1.969	Sterimol/B2: 3.40464	Sterimol/B3: 3.73706
Sterimol/B4: 7.58985	Sterimol/L: 20.9864

Surface and Volume Properties
Accessible surface: 642.304	Positive charged surface: 470.22	Negative charged surface: 172.084	Volume: 325.875
Hydrophobic surface: 517.829	Hydrophilic surface: 124.475

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.