MMsINC Database Search


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MMsINC code: MMs03196325

Type: Neutral
Formula: C₂₂H₁₈N₂O₄

SMILES:

o1c2cc(NC(=O)c3ccccc3OCC(=O)NC)ccc2c2c1cccc2

InChI:

InChI=1/C22H18N2O4/c1-23-21(25)13-27-18-8-4-3-7-17(18)22(26)24-14-10-11-16-15-6-2-5-9-19(15)28-20(16)12-14/h2-12H,13H2,1H3,(H,23,25)(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.206 kcal/mol

Physical Properties
Molecular Weight: 374.396 g/mol	logS: -6.86983	SlogP: 3.9631	Reactive groups: 0

Topological Properties
Globularity: 0.0203416	Sterimol/B1: 2.09412	Sterimol/B2: 2.47381	Sterimol/B3: 3.49567
Sterimol/B4: 11.221	Sterimol/L: 17.241

Surface and Volume Properties
Accessible surface: 653.414	Positive charged surface: 408.267	Negative charged surface: 233.972	Volume: 349.625
Hydrophobic surface: 555.022	Hydrophilic surface: 98.392

Pharmacophoric Properties
Hydrogen bond donors: 2	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.