MMsINC Database Search


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MMsINC code: MMs01629946

Type: Neutral
Formula: C₂₂H₂₀N₂O₃

SMILES:

O(CC(=O)Nc1ccc(cc1)C(=O)N)c1ccccc1Cc1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.012 kcal/mol

Physical Properties
Molecular Weight: 360.413 g/mol	logS: -5.48674	SlogP: 3.39377	Reactive groups: 0

Topological Properties
Globularity: 0.034333	Sterimol/B1: 2.15784	Sterimol/B2: 2.32512	Sterimol/B3: 4.83517
Sterimol/B4: 9.24993	Sterimol/L: 17.6301

Surface and Volume Properties
Accessible surface: 629.432	Positive charged surface: 370.356	Negative charged surface: 259.075	Volume: 352.375
Hydrophobic surface: 485.44	Hydrophilic surface: 143.992

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.