MMsINC Database Search


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MMsINC code: MMs01417371

Type: Neutral
Formula: C₂₁H₂₆N₂O₅

SMILES:

O(C)c1cc(NC(=O)COC(=O)c2ccc(N(CC)CC)cc2)cc(OC)c1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.843 kcal/mol

Physical Properties
Molecular Weight: 386.448 g/mol	logS: -4.44563	SlogP: 3.3455	Reactive groups: 0

Topological Properties
Globularity: 0.0214902	Sterimol/B1: 2.41689	Sterimol/B2: 2.90691	Sterimol/B3: 4.37471
Sterimol/B4: 7.90133	Sterimol/L: 21.6872

Surface and Volume Properties
Accessible surface: 708.367	Positive charged surface: 509.189	Negative charged surface: 199.178	Volume: 378.5
Hydrophobic surface: 544.851	Hydrophilic surface: 163.516

Pharmacophoric Properties
Hydrogen bond donors: 1	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.