MMsINC Database Search


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MMsINC code: MMs01489825

Type: Neutral
Formula: C₂₂H₂₆N₂O₅

SMILES:

O=C1N(C2CCCCC2)C(=O)c2c1cc(cc2)C(OCC(=O)NC1CCCC1)=O

InChI:

InChI=1/C22H26N2O5/c25-19(23-15-6-4-5-7-15)13-29-22(28)14-10-11-17-18(12-14)21(27)24(20(17)26)16-8-2-1-3-9-16/h10-12,15-16H,1-9,13H2,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.058 kcal/mol

Physical Properties
Molecular Weight: 398.459 g/mol	logS: -4.91609	SlogP: 2.8309	Reactive groups: 0

Topological Properties
Globularity: 0.0235763	Sterimol/B1: 3.09028	Sterimol/B2: 3.19273	Sterimol/B3: 4.03889
Sterimol/B4: 4.96162	Sterimol/L: 23.0142

Surface and Volume Properties
Accessible surface: 690.339	Positive charged surface: 471.178	Negative charged surface: 219.161	Volume: 377.25
Hydrophobic surface: 544.782	Hydrophilic surface: 145.557

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.