MMsINC Database Search


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MMsINC code: MMs01824730

Type: Neutral
Formula: C₂₁H₁₈N₂O₄

SMILES:

o1cccc1CNC(=O)/C(/NC(=O)c1ccccc1)=C/c1ccc(O)cc1

InChI:

InChI=1/C21H18N2O4/c24-17-10-8-15(9-11-17)13-19(21(26)22-14-18-7-4-12-27-18)23-20(25)16-5-2-1-3-6-16/h1-13,24H,14H2,(H,22,26)(H,23,25)/b19-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.1749 kcal/mol

Physical Properties
Molecular Weight: 362.385 g/mol	logS: -5.20037	SlogP: 3.3389	Reactive groups: 0

Topological Properties
Globularity: 0.0780533	Sterimol/B1: 3.56645	Sterimol/B2: 3.942	Sterimol/B3: 4.98277
Sterimol/B4: 6.6467	Sterimol/L: 16.8013

Surface and Volume Properties
Accessible surface: 624.829	Positive charged surface: 335.41	Negative charged surface: 289.419	Volume: 340.625
Hydrophobic surface: 497.874	Hydrophilic surface: 126.955

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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: no related molecules available.