MMsINC Database Search


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MMsINC code: MMs01705619

Type: Neutral
Formula: C₂₂H₂₆N₂O₄

SMILES:

O(C(=O)c1ccc(cc1)CNC(=O)NC(C)C)C(C(=O)c1ccc(cc1)C)C

InChI:

InChI=1/C22H26N2O4/c1-14(2)24-22(27)23-13-17-7-11-19(12-8-17)21(26)28-16(4)20(25)18-9-5-15(3)6-10-18/h5-12,14,16H,13H2,1-4H3,(H2,23,24,27)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.4653 kcal/mol

Physical Properties
Molecular Weight: 382.46 g/mol	logS: -5.30876	SlogP: 3.89722	Reactive groups: 1

Topological Properties
Globularity: 0.0298972	Sterimol/B1: 2.68132	Sterimol/B2: 2.857	Sterimol/B3: 4.63741
Sterimol/B4: 6.41518	Sterimol/L: 23.1137

Surface and Volume Properties
Accessible surface: 726.697	Positive charged surface: 446.472	Negative charged surface: 280.225	Volume: 382.625
Hydrophobic surface: 534.649	Hydrophilic surface: 192.048

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.