MMsINC Database Search


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MMsINC code: MMs01488233

Type: Neutral
Formula: C₂₁H₂₄N₂O₄

SMILES:

O(C(=O)c1cc(NC(=O)C)ccc1)CC(=O)Nc1c(cccc1CC)CC

InChI:

InChI=1/C21H24N2O4/c1-4-15-8-6-9-16(5-2)20(15)23-19(25)13-27-21(26)17-10-7-11-18(12-17)22-14(3)24/h6-12H,4-5,13H2,1-3H3,(H,22,24)(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.133 kcal/mol

Physical Properties
Molecular Weight: 368.433 g/mol	logS: -5.32387	SlogP: 3.56524	Reactive groups: 0

Topological Properties
Globularity: 0.0488196	Sterimol/B1: 2.48062	Sterimol/B2: 3.58924	Sterimol/B3: 4.15355
Sterimol/B4: 9.00011	Sterimol/L: 19.4928

Surface and Volume Properties
Accessible surface: 680.625	Positive charged surface: 415.435	Negative charged surface: 265.19	Volume: 362.875
Hydrophobic surface: 515.262	Hydrophilic surface: 165.363

Pharmacophoric Properties
Hydrogen bond donors: 2	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.