MMsINC Database Search


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MMsINC code: MMs01536414

Type: Neutral
Formula: C₂₂H₂₀N₂O₄

SMILES:

O(C)c1cc2c(nc(cc2C(OCC(=O)NC2CC2)=O)-c2ccccc2)cc1

InChI:

InChI=1/C22H20N2O4/c1-27-16-9-10-19-17(11-16)18(12-20(24-19)14-5-3-2-4-6-14)22(26)28-13-21(25)23-15-7-8-15/h2-6,9-12,15H,7-8,13H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.015 kcal/mol

Physical Properties
Molecular Weight: 376.412 g/mol	logS: -5.52566	SlogP: 3.3458	Reactive groups: 0

Topological Properties
Globularity: 0.0119427	Sterimol/B1: 2.57416	Sterimol/B2: 2.78875	Sterimol/B3: 2.97873
Sterimol/B4: 13.4316	Sterimol/L: 16.9575

Surface and Volume Properties
Accessible surface: 676.45	Positive charged surface: 422.271	Negative charged surface: 243.088	Volume: 359.875
Hydrophobic surface: 523.981	Hydrophilic surface: 152.469

Pharmacophoric Properties
Hydrogen bond donors: 1	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.