MMsINC Database Search


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MMsINC code: MMs01884250

Type: Neutral
Formula: C₂₁H₁₆N₂O₄

SMILES:

o1cccc1CN1C(C(C(=O)c2ccccc2)=C(O)C1=O)c1cccnc1

InChI:

InChI=1/C21H16N2O4/c24-19(14-6-2-1-3-7-14)17-18(15-8-4-10-22-12-15)23(21(26)20(17)25)13-16-9-5-11-27-16/h1-12,18,25H,13H2/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.1028 kcal/mol

Physical Properties
Molecular Weight: 360.369 g/mol	logS: -4.12393	SlogP: 3.815	Reactive groups: 1

Topological Properties
Globularity: 0.141641	Sterimol/B1: 3.08978	Sterimol/B2: 5.23927	Sterimol/B3: 5.32376
Sterimol/B4: 5.52775	Sterimol/L: 15.5668

Surface and Volume Properties
Accessible surface: 566.993	Positive charged surface: 325.849	Negative charged surface: 241.143	Volume: 332.875
Hydrophobic surface: 438.342	Hydrophilic surface: 128.651

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01884252
IBS-ZINC04312246