MMsINC Database Search


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MMsINC code: MMs00986517

Type: Neutral
Formula: C₂₂H₂₄N₂O₄

SMILES:

O(C)c1ccc(cc1N(C(=O)COC1=CC(=O)N(c2c1cccc2)CC)C)C

InChI:

InChI=1/C22H24N2O4/c1-5-24-17-9-7-6-8-16(17)20(13-21(24)25)28-14-22(26)23(3)18-12-15(2)10-11-19(18)27-4/h6-13H,5,14H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.399 kcal/mol

Physical Properties
Molecular Weight: 380.444 g/mol	logS: -4.93756	SlogP: 3.39062	Reactive groups: 0

Topological Properties
Globularity: 0.0962379	Sterimol/B1: 2.6613	Sterimol/B2: 4.50396	Sterimol/B3: 4.85152
Sterimol/B4: 7.19926	Sterimol/L: 18.1939

Surface and Volume Properties
Accessible surface: 668.113	Positive charged surface: 451.223	Negative charged surface: 216.89	Volume: 369.75
Hydrophobic surface: 577.821	Hydrophilic surface: 90.292

Pharmacophoric Properties
Hydrogen bond donors: 0	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.