MMsINC Database Search


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MMsINC code: MMs00514190

Type: Neutral
Formula: C₂₀H₁₉N₃O₃

SMILES:

O(C)c1ccc(Nc2ncccc2C(=O)Nc2ccc(OC)cc2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.22 kcal/mol

Physical Properties
Molecular Weight: 349.39 g/mol	logS: -4.12907	SlogP: 4.0947	Reactive groups: 0

Topological Properties
Globularity: 0.0169422	Sterimol/B1: 2.7457	Sterimol/B2: 3.38896	Sterimol/B3: 3.65246
Sterimol/B4: 7.85974	Sterimol/L: 20.2767

Surface and Volume Properties
Accessible surface: 625.977	Positive charged surface: 435.14	Negative charged surface: 190.837	Volume: 332.25
Hydrophobic surface: 557.354	Hydrophilic surface: 68.623

Pharmacophoric Properties
Hydrogen bond donors: 2	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.