MMsINC Database Search


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MMsINC code: MMs00643527

Type: Neutral
Formula: C₂₂H₂₀N₂O₃

SMILES:

O(C)c1cc(ccc1)C(=O)Nc1ccc(NC(=O)c2ccc(cc2)C)cc1

InChI:

InChI=1/C22H20N2O3/c1-15-6-8-16(9-7-15)21(25)23-18-10-12-19(13-11-18)24-22(26)17-4-3-5-20(14-17)27-2/h3-14H,1-2H3,(H,23,25)(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.915 kcal/mol

Physical Properties
Molecular Weight: 360.413 g/mol	logS: -5.84916	SlogP: 4.50822	Reactive groups: 0

Topological Properties
Globularity: 0.0135453	Sterimol/B1: 2.67528	Sterimol/B2: 3.17617	Sterimol/B3: 3.46692
Sterimol/B4: 4.86356	Sterimol/L: 22.6606

Surface and Volume Properties
Accessible surface: 655.926	Positive charged surface: 391.719	Negative charged surface: 264.207	Volume: 352.75
Hydrophobic surface: 571.392	Hydrophilic surface: 84.534

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.