MMsINC Database Search


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MMsINC code: MMs02966355

Type: Neutral
Formula: C₁₉H₁₉N₃O₄

SMILES:

O1c2c(C=C(C(=O)Nc3cc(ccc3OC)C)C1=N)c(cnc2C)CO

InChI:

InChI=1/C19H19N3O4/c1-10-4-5-16(25-3)15(6-10)22-19(24)14-7-13-12(9-23)8-21-11(2)17(13)26-18(14)20/h4-8,20,23H,9H2,1-3H3,(H,22,24)/b20-18-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.354 kcal/mol

Physical Properties
Molecular Weight: 353.378 g/mol	logS: -4.32835	SlogP: 2.85751	Reactive groups: 0

Topological Properties
Globularity: 0.0235989	Sterimol/B1: 2.50764	Sterimol/B2: 2.67684	Sterimol/B3: 3.70607
Sterimol/B4: 8.73748	Sterimol/L: 16.0192

Surface and Volume Properties
Accessible surface: 614.573	Positive charged surface: 445.14	Negative charged surface: 169.433	Volume: 327.25
Hydrophobic surface: 454.162	Hydrophilic surface: 160.411

Pharmacophoric Properties
Hydrogen bond donors: 3	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: no related molecules available.