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MMsINC code: MMs00428655

Type: Neutral
Formula: C₁₆H₁₉N₃O₃

SMILES:

O(CC(=O)N)c1c(cccc1OC)CNCc1cccnc1

InChI:

InChI=1/C16H19N3O3/c1-21-14-6-2-5-13(16(14)22-11-15(17)20)10-19-9-12-4-3-7-18-8-12/h2-8,19H,9-11H2,1H3,(H2,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.1456 kcal/mol

Physical Properties
Molecular Weight: 301.346 g/mol	logS: -2.01446	SlogP: 1.7769	Reactive groups: 0

Topological Properties
Globularity: 0.14617	Sterimol/B1: 2.18894	Sterimol/B2: 4.49296	Sterimol/B3: 5.85576
Sterimol/B4: 7.51337	Sterimol/L: 14.8593

Surface and Volume Properties
Accessible surface: 564.449	Positive charged surface: 414.333	Negative charged surface: 150.116	Volume: 291.125
Hydrophobic surface: 414.702	Hydrophilic surface: 149.747

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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

MMs00428656
ASINEX-ZINC04999687