MMsINC Database Search


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MMsINC code: MMs00663471

Type: Neutral
Formula: C₂₂H₂₀N₂O₄

SMILES:

O(C)c1cc(NC(=O)c2ccccc2C(=O)Nc2cc(OC)ccc2)ccc1

InChI:

InChI=1/C22H20N2O4/c1-27-17-9-5-7-15(13-17)23-21(25)19-11-3-4-12-20(19)22(26)24-16-8-6-10-18(14-16)28-2/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)=137.758 kcal/mol

Physical Properties
Molecular Weight: 376.412 g/mol	logS: -5.42562	SlogP: 4.2084	Reactive groups: 0

Topological Properties
Globularity: 0.0696995	Sterimol/B1: 2.35631	Sterimol/B2: 4.545	Sterimol/B3: 5.3836
Sterimol/B4: 10.5375	Sterimol/L: 16.0296

Surface and Volume Properties
Accessible surface: 662.753	Positive charged surface: 435.485	Negative charged surface: 227.268	Volume: 359.125
Hydrophobic surface: 589.456	Hydrophilic surface: 73.297

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.