MMsINC Database Search


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MMsINC code: MMs00510730

Type: Neutral
Formula: C₂₂H₂₀N₂O₄

SMILES:

O1C(ON(CC1COc1ccccc1)C(=O)c1ccccc1)c1cccnc1

InChI:

InChI=1/C22H20N2O4/c25-21(17-8-3-1-4-9-17)24-15-20(16-26-19-11-5-2-6-12-19)27-22(28-24)18-10-7-13-23-14-18/h1-14,20,22H,15-16H2/t20-,22+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.643 kcal/mol

Physical Properties
Molecular Weight: 376.412 g/mol	logS: -4.20627	SlogP: 3.7275	Reactive groups: 1

Topological Properties
Globularity: 0.0354808	Sterimol/B1: 3.04769	Sterimol/B2: 3.79409	Sterimol/B3: 4.26907
Sterimol/B4: 8.54747	Sterimol/L: 18.6284

Surface and Volume Properties
Accessible surface: 646.852	Positive charged surface: 388.45	Negative charged surface: 258.402	Volume: 356.125
Hydrophobic surface: 579.893	Hydrophilic surface: 66.959

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.