MMsINC Database Search


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MMsINC code: MMs00986573

Type: Neutral
Formula: C₂₁H₂₂N₂O₃

SMILES:

O(CC(=O)Nc1ccccc1CC)C1=CC(=O)N(c2c1cccc2)CC

InChI:

InChI=1/C21H22N2O3/c1-3-15-9-5-7-11-17(15)22-20(24)14-26-19-13-21(25)23(4-2)18-12-8-6-10-16(18)19/h5-13H,3-4,14H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.2772 kcal/mol

Physical Properties
Molecular Weight: 350.418 g/mol	logS: -5.19494	SlogP: 3.61167	Reactive groups: 0

Topological Properties
Globularity: 0.0216399	Sterimol/B1: 2.46663	Sterimol/B2: 2.52487	Sterimol/B3: 3.47466
Sterimol/B4: 8.3139	Sterimol/L: 17.7361

Surface and Volume Properties
Accessible surface: 627.011	Positive charged surface: 387.394	Negative charged surface: 239.617	Volume: 345.375
Hydrophobic surface: 513.846	Hydrophilic surface: 113.165

Pharmacophoric Properties
Hydrogen bond donors: 1	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.