MMsINC Database Search


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MMsINC code: MMs00959338

Type: Neutral
Formula: C₂₂H₂₄N₂O₆

SMILES:

O(C)c1cc(NC(=O)C=2c3c(cc(OC)c(OC)c3)C(=O)N(C=2)CC)ccc1OC

InChI:

InChI=1/C22H24N2O6/c1-6-24-12-16(14-10-19(29-4)20(30-5)11-15(14)22(24)26)21(25)23-13-7-8-17(27-2)18(9-13)28-3/h7-12H,6H2,1-5H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=148.443 kcal/mol

Physical Properties
Molecular Weight: 412.442 g/mol	logS: -4.35474	SlogP: 3.1763	Reactive groups: 0

Topological Properties
Globularity: 0.0415594	Sterimol/B1: 2.06067	Sterimol/B2: 2.57054	Sterimol/B3: 5.24511
Sterimol/B4: 11.3221	Sterimol/L: 18.2376

Surface and Volume Properties
Accessible surface: 695.891	Positive charged surface: 542.387	Negative charged surface: 153.504	Volume: 384.375
Hydrophobic surface: 584.033	Hydrophilic surface: 111.858

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.