MMsINC Database Search


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MMsINC code: MMs00913232

Type: Neutral
Formula: C₂₄H₂₀N₂O₆

SMILES:

O(C(=O)c1ccc(NC(=O)c2cc(ccc2)C(=O)Nc2ccc(cc2)C(OC)=O)cc1)C

InChI:

InChI=1/C24H20N2O6/c1-31-23(29)15-6-10-19(11-7-15)25-21(27)17-4-3-5-18(14-17)22(28)26-20-12-8-16(9-13-20)24(30)32-2/h3-14H,1-2H3,(H,25,27)(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.229 kcal/mol

Physical Properties
Molecular Weight: 432.432 g/mol	logS: -6.08832	SlogP: 3.7644	Reactive groups: 0

Topological Properties
Globularity: 0.00836386	Sterimol/B1: 2.2523	Sterimol/B2: 3.29781	Sterimol/B3: 3.52106
Sterimol/B4: 8.01664	Sterimol/L: 25.3818

Surface and Volume Properties
Accessible surface: 742.02	Positive charged surface: 464.092	Negative charged surface: 277.928	Volume: 397.5
Hydrophobic surface: 586.039	Hydrophilic surface: 155.981

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.