MMsINC Database Search


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MMsINC code: MMs00733983

Type: Neutral
Formula: C₂₄H₂₂N₂O₅

SMILES:

O(CC(=O)Nc1cccc(C(=O)Nc2ccccc2C(OC)=O)c1C)c1ccccc1

InChI:

InChI=1/C24H22N2O5/c1-16-18(23(28)26-21-13-7-6-11-19(21)24(29)30-2)12-8-14-20(16)25-22(27)15-31-17-9-4-3-5-10-17/h3-14H,15H2,1-2H3,(H,25,27)(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=152.239 kcal/mol

Physical Properties
Molecular Weight: 418.449 g/mol	logS: -5.94388	SlogP: 4.05142	Reactive groups: 0

Topological Properties
Globularity: 0.035918	Sterimol/B1: 3.36703	Sterimol/B2: 3.45745	Sterimol/B3: 4.25608
Sterimol/B4: 7.38099	Sterimol/L: 21.5633

Surface and Volume Properties
Accessible surface: 719.692	Positive charged surface: 452.862	Negative charged surface: 266.83	Volume: 394.25
Hydrophobic surface: 625.25	Hydrophilic surface: 94.442

Pharmacophoric Properties
Hydrogen bond donors: 2	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.