MMsINC Database Search


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MMsINC code: MMs00340714

Type: Neutral
Formula: C₂₂H₂₂N₂O₅

SMILES:

O(C)c1cc2c(N(CC=C)C(=O)C(C(=O)NCc3ccccc3)=C2O)cc1OC

InChI:

InChI=1/C22H22N2O5/c1-4-10-24-16-12-18(29-3)17(28-2)11-15(16)20(25)19(22(24)27)21(26)23-13-14-8-6-5-7-9-14/h4-9,11-12,25H,1,10,13H2,2-3H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.913 kcal/mol

Physical Properties
Molecular Weight: 394.427 g/mol	logS: -4.33033	SlogP: 3.0883	Reactive groups: 0

Topological Properties
Globularity: 0.0780732	Sterimol/B1: 2.41091	Sterimol/B2: 3.77712	Sterimol/B3: 4.34664
Sterimol/B4: 11.2495	Sterimol/L: 17.7145

Surface and Volume Properties
Accessible surface: 678.225	Positive charged surface: 451.133	Negative charged surface: 227.092	Volume: 372.5
Hydrophobic surface: 506.753	Hydrophilic surface: 171.472

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.