MMsINC Database Search


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MMsINC code: MMs00356904

Type: Neutral
Formula: C₂₀H₁₆N₂O₃

SMILES:

OC(=O)c1ccccc1-c1ccccc1C(=O)NCc1cccnc1

InChI:

InChI=1/C20H16N2O3/c23-19(22-13-14-6-5-11-21-12-14)17-9-3-1-7-15(17)16-8-2-4-10-18(16)20(24)25/h1-12H,13H2,(H,22,23)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.1271 kcal/mol

Physical Properties
Molecular Weight: 332.359 g/mol	logS: -4.43655	SlogP: 3.6432	Reactive groups: 0

Topological Properties
Globularity: 0.139119	Sterimol/B1: 2.5025	Sterimol/B2: 4.33109	Sterimol/B3: 4.5674
Sterimol/B4: 8.5348	Sterimol/L: 15.1974

Surface and Volume Properties
Accessible surface: 575.089	Positive charged surface: 363.989	Negative charged surface: 209.716	Volume: 315.375
Hydrophobic surface: 468.398	Hydrophilic surface: 106.691

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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

MMs00356905
ASINEX-ZINC04635605