MMsINC Database Search


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MMsINC code: MMs01392558

Type: Neutral
Formula: C₂₄H₂₂N₂O₅

SMILES:

O=C1N(CCCC)C(=O)c2c1cc(cc2)C(OCC(=O)c1c2c([nH]c1C)cccc2)=O

InChI:

InChI=1/C24H22N2O5/c1-3-4-11-26-22(28)16-10-9-15(12-18(16)23(26)29)24(30)31-13-20(27)21-14(2)25-19-8-6-5-7-17(19)21/h5-10,12,25H,3-4,11,13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.8457 kcal/mol

Physical Properties
Molecular Weight: 418.449 g/mol	logS: -6.0632	SlogP: 3.91212	Reactive groups: 0

Topological Properties
Globularity: 0.0272035	Sterimol/B1: 3.68512	Sterimol/B2: 3.79903	Sterimol/B3: 4.47213
Sterimol/B4: 6.91714	Sterimol/L: 23.1638

Surface and Volume Properties
Accessible surface: 726.754	Positive charged surface: 422.289	Negative charged surface: 299.817	Volume: 396.125
Hydrophobic surface: 532.83	Hydrophilic surface: 193.924

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.