MMsINC Database Search


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MMsINC code: MMs02361461

Type: Neutral
Formula: C₂₂H₂₄N₂O₃

SMILES:

O(CCCC=1NC(=O)NC(=O)C=1CCCc1ccccc1)c1ccccc1

InChI:

InChI=1/C22H24N2O3/c25-21-19(14-7-11-17-9-3-1-4-10-17)20(23-22(26)24-21)15-8-16-27-18-12-5-2-6-13-18/h1-6,9-10,12-13H,7-8,11,14-16H2,(H2,23,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.955 kcal/mol

Physical Properties
Molecular Weight: 364.445 g/mol	logS: -5.18981	SlogP: 3.96197	Reactive groups: 0

Topological Properties
Globularity: 0.0697705	Sterimol/B1: 2.31403	Sterimol/B2: 2.63622	Sterimol/B3: 4.4469
Sterimol/B4: 10.9654	Sterimol/L: 18.0619

Surface and Volume Properties
Accessible surface: 668.958	Positive charged surface: 394.208	Negative charged surface: 274.749	Volume: 363
Hydrophobic surface: 522.063	Hydrophilic surface: 146.895

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.