MMsINC Database Search


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MMsINC code: MMs01402368

Type: Neutral
Formula: C₂₀H₂₂N₂O₃

SMILES:

O(C(=O)c1ccccc1Nc1ccccc1)CC(=O)N1CCCCC1

InChI:

InChI=1/C20H22N2O3/c23-19(22-13-7-2-8-14-22)15-25-20(24)17-11-5-6-12-18(17)21-16-9-3-1-4-10-16/h1,3-6,9-12,21H,2,7-8,13-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.9978 kcal/mol

Physical Properties
Molecular Weight: 338.407 g/mol	logS: -4.20766	SlogP: 3.5995	Reactive groups: 0

Topological Properties
Globularity: 0.0720341	Sterimol/B1: 2.621	Sterimol/B2: 3.05412	Sterimol/B3: 4.70992
Sterimol/B4: 9.64352	Sterimol/L: 15.3833

Surface and Volume Properties
Accessible surface: 612.749	Positive charged surface: 410.545	Negative charged surface: 202.204	Volume: 332.625
Hydrophobic surface: 540.216	Hydrophilic surface: 72.533

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.