MMsINC Database Search


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MMsINC code: MMs00652563

Type: Neutral
Formula: C₂₂H₂₆N₂O₄

SMILES:

O(C(=O)c1ccc(NC(=O)c2cc(NC(=O)C(CC)CC)ccc2)cc1)CC

InChI:

InChI=1/C22H26N2O4/c1-4-15(5-2)20(25)24-19-9-7-8-17(14-19)21(26)23-18-12-10-16(11-13-18)22(27)28-6-3/h7-15H,4-6H2,1-3H3,(H,23,26)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.387 kcal/mol

Physical Properties
Molecular Weight: 382.46 g/mol	logS: -5.70724	SlogP: 4.4903	Reactive groups: 0

Topological Properties
Globularity: 0.029429	Sterimol/B1: 3.18119	Sterimol/B2: 3.4846	Sterimol/B3: 4.00902
Sterimol/B4: 6.92588	Sterimol/L: 23.0689

Surface and Volume Properties
Accessible surface: 704.611	Positive charged surface: 449.123	Negative charged surface: 255.488	Volume: 381.25
Hydrophobic surface: 532.054	Hydrophilic surface: 172.557

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.