MMsINC Database Search


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MMsINC code: MMs01468480

Type: Neutral
Formula: C₂₂H₂₆N₂O₅

SMILES:

O1CCN(CC1)c1ccc(NC(=O)COC(=O)c2ccc(OC(C)C)cc2)cc1

InChI:

InChI=1/C22H26N2O5/c1-16(2)29-20-9-3-17(4-10-20)22(26)28-15-21(25)23-18-5-7-19(8-6-18)24-11-13-27-14-12-24/h3-10,16H,11-15H2,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=179.529 kcal/mol

Physical Properties
Molecular Weight: 398.459 g/mol	logS: -4.68673	SlogP: 3.1059	Reactive groups: 0

Topological Properties
Globularity: 0.0189926	Sterimol/B1: 2.20179	Sterimol/B2: 3.76595	Sterimol/B3: 4.77769
Sterimol/B4: 5.42377	Sterimol/L: 23.4804

Surface and Volume Properties
Accessible surface: 723.014	Positive charged surface: 499.098	Negative charged surface: 223.916	Volume: 383.875
Hydrophobic surface: 564.897	Hydrophilic surface: 158.117

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.