MMsINC Database Search


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MMsINC code: MMs01302567

Type: Neutral
Formula: C₂₀H₁₉N₃O₄

SMILES:

O(C)c1c(OC)cc(cc1OC)C(=O)Nc1cnc(nc1)-c1ccccc1

InChI:

InChI=1/C20H19N3O4/c1-25-16-9-14(10-17(26-2)18(16)27-3)20(24)23-15-11-21-19(22-12-15)13-7-5-4-6-8-13/h4-12H,1-3H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.156 kcal/mol

Physical Properties
Molecular Weight: 365.389 g/mol	logS: -5.09453	SlogP: 3.4217	Reactive groups: 0

Topological Properties
Globularity: 0.020146	Sterimol/B1: 2.25669	Sterimol/B2: 2.38482	Sterimol/B3: 3.84302
Sterimol/B4: 9.48271	Sterimol/L: 20.3797

Surface and Volume Properties
Accessible surface: 645.636	Positive charged surface: 484.6	Negative charged surface: 155.829	Volume: 344.25
Hydrophobic surface: 566.927	Hydrophilic surface: 78.709

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.