MMsINC Database Search


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MMsINC code: MMs01399256

Type: Neutral
Formula: C₂₂H₂₀N₂O₅

SMILES:

O=C1N(CCc2ccccc2)C(=O)c2c1cc(cc2)C(OCC(=O)NCC=C)=O

InChI:

InChI=1/C22H20N2O5/c1-2-11-23-19(25)14-29-22(28)16-8-9-17-18(13-16)21(27)24(20(17)26)12-10-15-6-4-3-5-7-15/h2-9,13H,1,10-12,14H2,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.5136 kcal/mol

Physical Properties
Molecular Weight: 392.411 g/mol	logS: -4.81463	SlogP: 1.98427	Reactive groups: 0

Topological Properties
Globularity: 0.0089078	Sterimol/B1: 2.54244	Sterimol/B2: 3.15469	Sterimol/B3: 4.02216
Sterimol/B4: 4.17931	Sterimol/L: 25.3971

Surface and Volume Properties
Accessible surface: 704.451	Positive charged surface: 405.394	Negative charged surface: 299.056	Volume: 370
Hydrophobic surface: 476.925	Hydrophilic surface: 227.526

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.