MMsINC Database Search


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MMsINC code: MMs01691590

Type: Neutral
Formula: C₂₂H₂₄N₂O₄

SMILES:

O1c2cc(NC(=O)c3ccccc3C(=O)N(C)C3CCCCC3)ccc2OC1

InChI:

InChI=1/C22H24N2O4/c1-24(16-7-3-2-4-8-16)22(26)18-10-6-5-9-17(18)21(25)23-15-11-12-19-20(13-15)28-14-27-19/h5-6,9-13,16H,2-4,7-8,14H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.045 kcal/mol

Physical Properties
Molecular Weight: 380.444 g/mol	logS: -4.82125	SlogP: 4.0723	Reactive groups: 0

Topological Properties
Globularity: 0.0432102	Sterimol/B1: 2.21888	Sterimol/B2: 4.89701	Sterimol/B3: 6.13983
Sterimol/B4: 6.50963	Sterimol/L: 17.2754

Surface and Volume Properties
Accessible surface: 627.658	Positive charged surface: 427.485	Negative charged surface: 200.172	Volume: 364.5
Hydrophobic surface: 526.659	Hydrophilic surface: 100.999

Pharmacophoric Properties
Hydrogen bond donors: 1	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.