MMsINC Database Search


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MMsINC code: MMs01484619

Type: Neutral
Formula: C₂₂H₂₂N₂O₃

SMILES:

O(C(=O)c1nc2c(cc1)cccc2)CC(=O)N(Cc1ccccc1)C(C)C

InChI:

InChI=1/C22H22N2O3/c1-16(2)24(14-17-8-4-3-5-9-17)21(25)15-27-22(26)20-13-12-18-10-6-7-11-19(18)23-20/h3-13,16H,14-15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.524 kcal/mol

Physical Properties
Molecular Weight: 362.429 g/mol	logS: -4.99697	SlogP: 4.0952	Reactive groups: 0

Topological Properties
Globularity: 0.048318	Sterimol/B1: 2.32546	Sterimol/B2: 3.70556	Sterimol/B3: 4.77714
Sterimol/B4: 7.32373	Sterimol/L: 17.8298

Surface and Volume Properties
Accessible surface: 641.975	Positive charged surface: 374.018	Negative charged surface: 263.116	Volume: 357.5
Hydrophobic surface: 512.062	Hydrophilic surface: 129.913

Pharmacophoric Properties
Hydrogen bond donors: 0	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.