MMsINC Database Search


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MMsINC code: MMs01303215

Type: Neutral
Formula: C₂₁H₁₈N₂O₃

SMILES:

O(Cc1ccccc1)c1ccc(cc1)\C=N\NC(=O)c1ccc(O)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.727 kcal/mol

Physical Properties
Molecular Weight: 346.386 g/mol	logS: -4.99448	SlogP: 4.0015	Reactive groups: 0

Topological Properties
Globularity: 0.016361	Sterimol/B1: 3.61657	Sterimol/B2: 3.63293	Sterimol/B3: 3.74661
Sterimol/B4: 5.19229	Sterimol/L: 23.2223

Surface and Volume Properties
Accessible surface: 653.218	Positive charged surface: 366.693	Negative charged surface: 286.525	Volume: 338.125
Hydrophobic surface: 515.876	Hydrophilic surface: 137.342

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.