MMsINC Database Search


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MMsINC code: MMs00528347

Type: Neutral
Formula: C₂₂H₂₁N₃O₄

SMILES:

O=C1N(C(=O)CC1n1c2cc(C)c(cc2nc1)C)c1ccc(cc1)C(OCC)=O

InChI:

InChI=1/C22H21N3O4/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/h5-10,12,19H,4,11H2,1-3H3/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.8009 kcal/mol

Physical Properties
Molecular Weight: 391.427 g/mol	logS: -5.66388	SlogP: 3.42994	Reactive groups: 0

Topological Properties
Globularity: 0.0441118	Sterimol/B1: 3.13732	Sterimol/B2: 3.36017	Sterimol/B3: 4.76726
Sterimol/B4: 5.60867	Sterimol/L: 21.7088

Surface and Volume Properties
Accessible surface: 670.744	Positive charged surface: 397.659	Negative charged surface: 273.085	Volume: 368.625
Hydrophobic surface: 512.411	Hydrophilic surface: 158.333

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.