MMsINC Database Search


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MMsINC code: MMs00168639

Type: Neutral
Formula: C₂₃H₂₀N₂O₅

SMILES:

o1cccc1CN1C(C(C(=O)c2cc(OCC)ccc2)=C(O)C1=O)c1cccnc1

InChI:

InChI=1/C23H20N2O5/c1-2-29-17-8-3-6-15(12-17)21(26)19-20(16-7-4-10-24-13-16)25(23(28)22(19)27)14-18-9-5-11-30-18/h3-13,20,27H,2,14H2,1H3/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.4209 kcal/mol

Physical Properties
Molecular Weight: 404.422 g/mol	logS: -4.50152	SlogP: 4.2137	Reactive groups: 1

Topological Properties
Globularity: 0.156281	Sterimol/B1: 4.24361	Sterimol/B2: 5.98676	Sterimol/B3: 6.07447
Sterimol/B4: 6.93973	Sterimol/L: 16.4527

Surface and Volume Properties
Accessible surface: 670.154	Positive charged surface: 394.692	Negative charged surface: 275.462	Volume: 380.25
Hydrophobic surface: 506.605	Hydrophilic surface: 163.549

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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

MMs00168641
ASINEX-ZINC00797978