MMsINC Database Search


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MMsINC code: MMs01572082

Type: Neutral
Formula: C₂₁H₂₄N₂O₆

SMILES:

O(C)c1cc(C(OCC(=O)N(CC(=O)Nc2ccccc2CC)C)=O)c(O)cc1

InChI:

InChI=1/C21H24N2O6/c1-4-14-7-5-6-8-17(14)22-19(25)12-23(2)20(26)13-29-21(27)16-11-15(28-3)9-10-18(16)24/h5-11,24H,4,12-13H2,1-3H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.757 kcal/mol

Physical Properties
Molecular Weight: 400.431 g/mol	logS: -4.19374	SlogP: 2.21707	Reactive groups: 0

Topological Properties
Globularity: 0.0741632	Sterimol/B1: 2.48948	Sterimol/B2: 4.98112	Sterimol/B3: 7.01828
Sterimol/B4: 7.23143	Sterimol/L: 18.7323

Surface and Volume Properties
Accessible surface: 705.076	Positive charged surface: 485.647	Negative charged surface: 219.429	Volume: 379.75
Hydrophobic surface: 538.456	Hydrophilic surface: 166.62

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.