MMsINC Database Search


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MMsINC code: MMs01548935

Type: Neutral
Formula: C₂₂H₂₂N₂O₄

SMILES:

o1nc(-c2ccccc2)c(C(OCC(=O)N(Cc2ccc(cc2)C)C)=O)c1C

InChI:

InChI=1/C22H22N2O4/c1-15-9-11-17(12-10-15)13-24(3)19(25)14-27-22(26)20-16(2)28-23-21(20)18-7-5-4-6-8-18/h4-12H,13-14H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.5699 kcal/mol

Physical Properties
Molecular Weight: 378.428 g/mol	logS: -5.42993	SlogP: 4.04024	Reactive groups: 0

Topological Properties
Globularity: 0.0803933	Sterimol/B1: 3.15115	Sterimol/B2: 3.88443	Sterimol/B3: 4.39668
Sterimol/B4: 7.84431	Sterimol/L: 15.7723

Surface and Volume Properties
Accessible surface: 678.686	Positive charged surface: 387.059	Negative charged surface: 291.627	Volume: 368.5
Hydrophobic surface: 586.48	Hydrophilic surface: 92.206

Pharmacophoric Properties
Hydrogen bond donors: 0	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.