MMsINC Database Search


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MMsINC code: MMs01321977

Type: Neutral
Formula: C₂₀H₁₉N₃O₃

SMILES:

O1CCOc2c1cc(NC(=O)c1ccc(-n3nc(cc3C)C)cc1)cc2

InChI:

InChI=1/C20H19N3O3/c1-13-11-14(2)23(22-13)17-6-3-15(4-7-17)20(24)21-16-5-8-18-19(12-16)26-10-9-25-18/h3-8,11-12H,9-10H2,1-2H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.13 kcal/mol

Physical Properties
Molecular Weight: 349.39 g/mol	logS: -4.38516	SlogP: 3.51264	Reactive groups: 0

Topological Properties
Globularity: 0.013071	Sterimol/B1: 2.47473	Sterimol/B2: 2.78877	Sterimol/B3: 3.28285
Sterimol/B4: 6.21607	Sterimol/L: 20.6659

Surface and Volume Properties
Accessible surface: 621.561	Positive charged surface: 394.868	Negative charged surface: 226.693	Volume: 330.625
Hydrophobic surface: 545.176	Hydrophilic surface: 76.385

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.