MMsINC Database Search


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MMsINC code: MMs02090744

Type: Neutral
Formula: C₂₁H₂₆N₂O₆

SMILES:

O(C(=O)c1c(-c2ccc(cc2)C)c([nH]c1C)C(=O)C(=O)NCCOCCO)CC

InChI:

InChI=1/C21H26N2O6/c1-4-29-21(27)16-14(3)23-18(17(16)15-7-5-13(2)6-8-15)19(25)20(26)22-9-11-28-12-10-24/h5-8,23-24H,4,9-12H2,1-3H3,(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.9245 kcal/mol

Physical Properties
Molecular Weight: 402.447 g/mol	logS: -4.32123	SlogP: 1.78304	Reactive groups: 0

Topological Properties
Globularity: 0.055005	Sterimol/B1: 2.62704	Sterimol/B2: 5.06348	Sterimol/B3: 5.43608
Sterimol/B4: 7.92606	Sterimol/L: 19.401

Surface and Volume Properties
Accessible surface: 736.379	Positive charged surface: 520.548	Negative charged surface: 215.831	Volume: 385.75
Hydrophobic surface: 542.222	Hydrophilic surface: 194.157

Pharmacophoric Properties
Hydrogen bond donors: 3	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.