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MMsINC code: MMs03676244

Type: Neutral
Formula: C₂₁H₁₈N₂O₃

SMILES:

OC(=O)CC\C(=N\NC(=O)c1c2c(ccc1)cccc2)\c1ccccc1

InChI:

InChI=1/C21H18N2O3/c24-20(25)14-13-19(16-8-2-1-3-9-16)22-23-21(26)18-12-6-10-15-7-4-5-11-17(15)18/h1-12H,13-14H2,(H,23,26)(H,24,25)/b22-19+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.045 kcal/mol

Physical Properties
Molecular Weight: 346.386 g/mol	logS: -5.47451	SlogP: 3.8387	Reactive groups: 0

Topological Properties
Globularity: 0.0250735	Sterimol/B1: 2.67686	Sterimol/B2: 3.17549	Sterimol/B3: 3.56242
Sterimol/B4: 9.0728	Sterimol/L: 17.0817

Surface and Volume Properties
Accessible surface: 602.456	Positive charged surface: 314.041	Negative charged surface: 277.687	Volume: 334.75
Hydrophobic surface: 466.329	Hydrophilic surface: 136.127

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

MMs03676245
PUBCHEM-ZINC06337191