MMsINC Database Search


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MMsINC code: MMs00526742

Type: Neutral
Formula: C₂₂H₁₉N₃O₄

SMILES:

O=C1N(C(=O)C=C1n1c2cc(C)c(cc2nc1)C)c1ccc(cc1)C(OCC)=O

InChI:

InChI=1/C22H19N3O4/c1-4-29-22(28)15-5-7-16(8-6-15)25-20(26)11-19(21(25)27)24-12-23-17-9-13(2)14(3)10-18(17)24/h5-12H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.698 kcal/mol

Physical Properties
Molecular Weight: 389.411 g/mol	logS: -6.35333	SlogP: 3.24414	Reactive groups: 1

Topological Properties
Globularity: 0.0660927	Sterimol/B1: 2.31875	Sterimol/B2: 4.50501	Sterimol/B3: 4.80527
Sterimol/B4: 7.47278	Sterimol/L: 20.7504

Surface and Volume Properties
Accessible surface: 671.748	Positive charged surface: 396.803	Negative charged surface: 274.946	Volume: 359.875
Hydrophobic surface: 513.391	Hydrophilic surface: 158.357

Pharmacophoric Properties
Hydrogen bond donors: 0	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.