MMsINC Database Search


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MMsINC code: MMs01680371

Type: Neutral
Formula: C₂₆H₂₂N₂O₃

SMILES:

O(C(=O)c1ccc(-n2cccc2)cc1)CC(=O)Nc1ccccc1Cc1ccccc1

InChI:

InChI=1/C26H22N2O3/c29-25(27-24-11-5-4-10-22(24)18-20-8-2-1-3-9-20)19-31-26(30)21-12-14-23(15-13-21)28-16-6-7-17-28/h1-17H,18-19H2,(H,27,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.732 kcal/mol

Physical Properties
Molecular Weight: 410.473 g/mol	logS: -5.72706	SlogP: 4.86357	Reactive groups: 0

Topological Properties
Globularity: 0.0581162	Sterimol/B1: 2.22593	Sterimol/B2: 2.26008	Sterimol/B3: 6.08428
Sterimol/B4: 9.18305	Sterimol/L: 20.5599

Surface and Volume Properties
Accessible surface: 710.04	Positive charged surface: 371.701	Negative charged surface: 338.339	Volume: 403.875
Hydrophobic surface: 604.436	Hydrophilic surface: 105.604

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.