MMsINC Database Search


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MMsINC code: MMs01371378

Type: Neutral
Formula: C₂₅H₂₂N₂O₃

SMILES:

O(C(=O)CCc1c2c([nH]c1)cccc2)CC(=O)Nc1ccccc1-c1ccccc1

InChI:

InChI=1/C25H22N2O3/c28-24(27-23-13-7-5-10-20(23)18-8-2-1-3-9-18)17-30-25(29)15-14-19-16-26-22-12-6-4-11-21(19)22/h1-13,16,26H,14-15,17H2,(H,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.9404 kcal/mol

Physical Properties
Molecular Weight: 398.462 g/mol	logS: -6.42271	SlogP: 4.94937	Reactive groups: 1

Topological Properties
Globularity: 0.035088	Sterimol/B1: 2.5268	Sterimol/B2: 3.65859	Sterimol/B3: 4.13627
Sterimol/B4: 9.30281	Sterimol/L: 20.3213

Surface and Volume Properties
Accessible surface: 714.611	Positive charged surface: 409.76	Negative charged surface: 296.851	Volume: 390.25
Hydrophobic surface: 590.977	Hydrophilic surface: 123.634

Pharmacophoric Properties
Hydrogen bond donors: 2	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.