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MMsINC code: MMs03162086

Type: Neutral
Formula: C₂₄H₂₄N₂O₄

SMILES:

O1CCN(CC1)c1ccc(NC(=O)c2cc3c(cc2)cccc3)cc1C(OCC)=O

InChI:

InChI=1/C24H24N2O4/c1-2-30-24(28)21-16-20(9-10-22(21)26-11-13-29-14-12-26)25-23(27)19-8-7-17-5-3-4-6-18(17)15-19/h3-10,15-16H,2,11-14H2,1H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=181.004 kcal/mol

Physical Properties
Molecular Weight: 404.466 g/mol	logS: -6.16058	SlogP: 4.1054	Reactive groups: 0

Topological Properties
Globularity: 0.0383681	Sterimol/B1: 2.46575	Sterimol/B2: 2.83053	Sterimol/B3: 4.52177
Sterimol/B4: 9.84586	Sterimol/L: 19.7724

Surface and Volume Properties
Accessible surface: 694.772	Positive charged surface: 469.159	Negative charged surface: 215.761	Volume: 387.375
Hydrophobic surface: 591.919	Hydrophilic surface: 102.853

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.