MMsINC Database Search


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MMsINC code: MMs00168589

Type: Tautomer
Formula: C₂₃H₂₀N₂O₅

SMILES:

o1cccc1C1N(Cc2cccnc2)C(=O)C(O)=C1C(=O)c1cc(OCC)ccc1

InChI:

InChI=1/C23H20N2O5/c1-2-29-17-8-3-7-16(12-17)21(26)19-20(18-9-5-11-30-18)25(23(28)22(19)27)14-15-6-4-10-24-13-15/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)=85.034 kcal/mol

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

Topological Properties
Globularity: 0.147134	Sterimol/B1: 4.55962	Sterimol/B2: 5.86879	Sterimol/B3: 5.95039
Sterimol/B4: 6.99281	Sterimol/L: 16.7626

Surface and Volume Properties
Accessible surface: 672.939	Positive charged surface: 407.441	Negative charged surface: 265.498	Volume: 376.375
Hydrophobic surface: 509.337	Hydrophilic surface: 163.602

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

search links for this molecule:

Parent related molecule:

MMs00168588
ASINEX-ZINC00797962