MMsINC Database Search


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MMsINC code: MMs00234575

Type: Neutral
Formula: C₂₁H₂₆N₂O₅

SMILES:

O(CC)c1ccccc1C(=O)Nc1cc(OC)c(NC(=O)CCC)cc1OC

InChI:

InChI=1/C21H26N2O5/c1-5-9-20(24)22-15-12-19(27-4)16(13-18(15)26-3)23-21(25)14-10-7-8-11-17(14)28-6-2/h7-8,10-13H,5-6,9H2,1-4H3,(H,22,24)(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.543 kcal/mol

Physical Properties
Molecular Weight: 386.448 g/mol	logS: -4.75966	SlogP: 4.0934	Reactive groups: 0

Topological Properties
Globularity: 0.0474051	Sterimol/B1: 2.4424	Sterimol/B2: 4.92377	Sterimol/B3: 5.21263
Sterimol/B4: 6.91922	Sterimol/L: 19.289

Surface and Volume Properties
Accessible surface: 702.43	Positive charged surface: 534.65	Negative charged surface: 167.78	Volume: 375.125
Hydrophobic surface: 581.68	Hydrophilic surface: 120.75

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.