MMsINC Database Search


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MMsINC code: MMs03461674

Type: Neutral
Formula: C₁₉H₁₉N₃O₄

SMILES:

O(C)c1cc(ccc1OC)\C=C/C(=O)Nc1nc2c(cn1)C(=O)CCC2

InChI:

InChI=1/C19H19N3O4/c1-25-16-8-6-12(10-17(16)26-2)7-9-18(24)22-19-20-11-13-14(21-19)4-3-5-15(13)23/h6-11H,3-5H2,1-2H3,(H,20,21,22,24)/b9-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.9846 kcal/mol

Physical Properties
Molecular Weight: 353.378 g/mol	logS: -4.19144	SlogP: 2.66467	Reactive groups: 0

Topological Properties
Globularity: 0.0622179	Sterimol/B1: 2.47541	Sterimol/B2: 2.54177	Sterimol/B3: 5.06733
Sterimol/B4: 9.07678	Sterimol/L: 17.4807

Surface and Volume Properties
Accessible surface: 606.393	Positive charged surface: 461.249	Negative charged surface: 145.144	Volume: 324.875
Hydrophobic surface: 493.929	Hydrophilic surface: 112.464

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.