MMsINC Database Search


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MMsINC code: MMs01705617

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.6192 kcal/mol

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

Topological Properties
Globularity: 0.0316193	Sterimol/B1: 3.57083	Sterimol/B2: 4.09473	Sterimol/B3: 4.22084
Sterimol/B4: 4.39881	Sterimol/L: 23.8259

Surface and Volume Properties
Accessible surface: 722.773	Positive charged surface: 444.336	Negative charged surface: 278.437	Volume: 383
Hydrophobic surface: 531.598	Hydrophilic surface: 191.175

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.