MMsINC Database Search


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MMsINC code: MMs00227920

Type: Tautomer
Formula: C₂₂H₁₈N₂O₄

SMILES:

o1cccc1CN1C(C(C(=O)c2ccc(cc2)C)C(=O)C1=O)c1cccnc1

InChI:

InChI=1/C22H18N2O4/c1-14-6-8-15(9-7-14)20(25)18-19(16-4-2-10-23-12-16)24(22(27)21(18)26)13-17-5-3-11-28-17/h2-12,18-19H,13H2,1H3/t18-,19+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.1803 kcal/mol

Physical Properties
Molecular Weight: 374.396 g/mol	logS: -4.49619	SlogP: 3.49662	Reactive groups: 0

Topological Properties
Globularity: 0.0987565	Sterimol/B1: 2.90722	Sterimol/B2: 4.69649	Sterimol/B3: 4.90928
Sterimol/B4: 5.78473	Sterimol/L: 16.7868

Surface and Volume Properties
Accessible surface: 593.594	Positive charged surface: 322.635	Negative charged surface: 270.959	Volume: 349.375
Hydrophobic surface: 467.843	Hydrophilic surface: 125.751

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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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Parent related molecule:

MMs00227918
ASINEX-ZINC01019487