MMsINC Database Search


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MMsINC code: MMs01705418

Type: Neutral
Formula: C₂₄H₂₄N₂O₅

SMILES:

o1cccc1C(=O)Nc1ccc(cc1)C(OCC(=O)N(Cc1ccc(cc1C)C)C)=O

InChI:

InChI=1/C24H24N2O5/c1-16-6-7-19(17(2)13-16)14-26(3)22(27)15-31-24(29)18-8-10-20(11-9-18)25-23(28)21-5-4-12-30-21/h4-13H,14-15H2,1-3H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.048 kcal/mol

Physical Properties
Molecular Weight: 420.465 g/mol	logS: -6.27049	SlogP: 4.23054	Reactive groups: 0

Topological Properties
Globularity: 0.0456139	Sterimol/B1: 2.36335	Sterimol/B2: 2.55358	Sterimol/B3: 6.1693
Sterimol/B4: 8.70595	Sterimol/L: 22.5204

Surface and Volume Properties
Accessible surface: 743.877	Positive charged surface: 437.047	Negative charged surface: 306.83	Volume: 406.625
Hydrophobic surface: 616.409	Hydrophilic surface: 127.468

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.