MMsINC Database Search


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MMsINC code: MMs01324541

Type: Neutral
Formula: C₂₂H₂₆N₂O₄

SMILES:

O(C(=O)CNC(=O)c1ccc(cc1)C(C)(C)C)CC(=O)NCc1ccccc1

InChI:

InChI=1/C22H26N2O4/c1-22(2,3)18-11-9-17(10-12-18)21(27)24-14-20(26)28-15-19(25)23-13-16-7-5-4-6-8-16/h4-12H,13-15H2,1-3H3,(H,23,25)(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.0768 kcal/mol

Physical Properties
Molecular Weight: 382.46 g/mol	logS: -5.89923	SlogP: 2.8399	Reactive groups: 1

Topological Properties
Globularity: 0.020215	Sterimol/B1: 2.37497	Sterimol/B2: 3.90475	Sterimol/B3: 4.87426
Sterimol/B4: 5.44863	Sterimol/L: 23.2522

Surface and Volume Properties
Accessible surface: 724.534	Positive charged surface: 449.124	Negative charged surface: 275.41	Volume: 382.875
Hydrophobic surface: 523.468	Hydrophilic surface: 201.066

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.