MMsINC Database Search


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MMsINC code: MMs00245561

Type: Neutral
Formula: C₂₂H₂₂N₂O₄

SMILES:

O1c2cc(ccc2OC1)CN(CC1=Cc2cc(ccc2NC1=O)CC)C(=O)C

InChI:

InChI=1/C22H22N2O4/c1-3-15-4-6-19-17(8-15)10-18(22(26)23-19)12-24(14(2)25)11-16-5-7-20-21(9-16)28-13-27-20/h4-10H,3,11-13H2,1-2H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.9193 kcal/mol

Physical Properties
Molecular Weight: 378.428 g/mol	logS: -5.01086	SlogP: 3.62827	Reactive groups: 0

Topological Properties
Globularity: 0.0431221	Sterimol/B1: 3.03105	Sterimol/B2: 3.88249	Sterimol/B3: 4.04001
Sterimol/B4: 5.88135	Sterimol/L: 19.1508

Surface and Volume Properties
Accessible surface: 624.58	Positive charged surface: 406.932	Negative charged surface: 217.648	Volume: 359.75
Hydrophobic surface: 454.661	Hydrophilic surface: 169.919

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.