MMsINC Database Search


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MMsINC code: MMs00234623

Type: Neutral
Formula: C₂₂H₂₅ClN₂O₄

SMILES:

Clc1ccc(cc1)C(=O)Nc1cc(OC)c(NC(=O)C2CCCCC2)cc1OC

InChI:

InChI=1/C22H25ClN2O4/c1-28-19-13-18(25-22(27)15-8-10-16(23)11-9-15)20(29-2)12-17(19)24-21(26)14-6-4-3-5-7-14/h8-14H,3-7H2,1-2H3,(H,24,26)(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.849 kcal/mol

Physical Properties
Molecular Weight: 416.905 g/mol	logS: -6.24653	SlogP: 5.1283	Reactive groups: 0

Topological Properties
Globularity: 0.0297922	Sterimol/B1: 2.47308	Sterimol/B2: 3.15589	Sterimol/B3: 3.736
Sterimol/B4: 9.71968	Sterimol/L: 21.9276

Surface and Volume Properties
Accessible surface: 699.688	Positive charged surface: 477.228	Negative charged surface: 222.46	Volume: 386
Hydrophobic surface: 632.37	Hydrophilic surface: 67.318

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.