MMsINC Database Search


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MMsINC code: MMs01562805

Type: Neutral
Formula: C₂₂H₂₇N₃O₄

SMILES:

O1CCN(CC1)c1ccc(NC(=O)CN(C(=O)COc2ccccc2C)C)cc1

InChI:

InChI=1/C22H27N3O4/c1-17-5-3-4-6-20(17)29-16-22(27)24(2)15-21(26)23-18-7-9-19(10-8-18)25-11-13-28-14-12-25/h3-10H,11-16H2,1-2H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=188.941 kcal/mol

Physical Properties
Molecular Weight: 397.475 g/mol	logS: -3.87763	SlogP: 2.30752	Reactive groups: 0

Topological Properties
Globularity: 0.0675513	Sterimol/B1: 2.28722	Sterimol/B2: 2.41728	Sterimol/B3: 6.05869
Sterimol/B4: 7.75145	Sterimol/L: 20.8384

Surface and Volume Properties
Accessible surface: 706.767	Positive charged surface: 504.212	Negative charged surface: 202.554	Volume: 387.375
Hydrophobic surface: 606.871	Hydrophilic surface: 99.896

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.