MMsINC Database Search


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MMsINC code: MMs03434623

Type: Neutral
Formula: C₂₂H₂₂N₂O₅

SMILES:

OC=1N(c2c(cccc2)C(=O)C=1C(=O)Nc1ccc(cc1)C(OC)=O)CCCC

InChI:

InChI=1/C22H22N2O5/c1-3-4-13-24-17-8-6-5-7-16(17)19(25)18(21(24)27)20(26)23-15-11-9-14(10-12-15)22(28)29-2/h5-12,27H,3-4,13H2,1-2H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.2295 kcal/mol

Physical Properties
Molecular Weight: 394.427 g/mol	logS: -5.43385	SlogP: 3.6843	Reactive groups: 1

Topological Properties
Globularity: 0.0277834	Sterimol/B1: 2.23716	Sterimol/B2: 2.33574	Sterimol/B3: 4.1557
Sterimol/B4: 9.99504	Sterimol/L: 19.278

Surface and Volume Properties
Accessible surface: 670.641	Positive charged surface: 434.456	Negative charged surface: 236.185	Volume: 371.125
Hydrophobic surface: 504.208	Hydrophilic surface: 166.433

Pharmacophoric Properties
Hydrogen bond donors: 3	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.