MMsINC Database Search


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MMsINC code: MMs01467624

Type: Neutral
Formula: C₂₂H₂₀N₂O₃

SMILES:

O(CC(=O)NC(c1ccccc1)c1ccccc1)c1ccccc1C(=O)N

InChI:

InChI=1/C22H20N2O3/c23-22(26)18-13-7-8-14-19(18)27-15-20(25)24-21(16-9-3-1-4-10-16)17-11-5-2-6-12-17/h1-14,21H,15H2,(H2,23,26)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.289 kcal/mol

Physical Properties
Molecular Weight: 360.413 g/mol	logS: -5.39575	SlogP: 3.1656	Reactive groups: 0

Topological Properties
Globularity: 0.111959	Sterimol/B1: 2.45895	Sterimol/B2: 3.1627	Sterimol/B3: 5.81098
Sterimol/B4: 8.40498	Sterimol/L: 16.4152

Surface and Volume Properties
Accessible surface: 647.684	Positive charged surface: 368.667	Negative charged surface: 279.018	Volume: 350.875
Hydrophobic surface: 515.262	Hydrophilic surface: 132.422

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.