MMsINC Database Search


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MMsINC code: MMs00646908

Type: Neutral
Formula: C₂₂H₂₀N₂O₃

SMILES:

O(CC(=O)Nc1ccccc1C(=O)N)c1ccc(cc1)-c1ccc(cc1)C

InChI:

InChI=1/C22H20N2O3/c1-15-6-8-16(9-7-15)17-10-12-18(13-11-17)27-14-21(25)24-20-5-3-2-4-19(20)22(23)26/h2-13H,14H2,1H3,(H2,23,26)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.802 kcal/mol

Physical Properties
Molecular Weight: 360.413 g/mol	logS: -6.58411	SlogP: 3.77842	Reactive groups: 0

Topological Properties
Globularity: 0.00708462	Sterimol/B1: 2.50219	Sterimol/B2: 2.73574	Sterimol/B3: 4.362
Sterimol/B4: 5.31522	Sterimol/L: 21.4687

Surface and Volume Properties
Accessible surface: 652.756	Positive charged surface: 359.201	Negative charged surface: 282.934	Volume: 347.75
Hydrophobic surface: 514.517	Hydrophilic surface: 138.239

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.