MMsINC Database Search


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MMsINC code: MMs00717689

Type: Neutral
Formula: C₁₉H₂₂N₂O₃

SMILES:

O(CCCC)c1ccc(NC(=O)C(=O)NCc2ccccc2)cc1

InChI:

InChI=1/C19H22N2O3/c1-2-3-13-24-17-11-9-16(10-12-17)21-19(23)18(22)20-14-15-7-5-4-6-8-15/h4-12H,2-3,13-14H2,1H3,(H,20,22)(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.9373 kcal/mol

Physical Properties
Molecular Weight: 326.396 g/mol	logS: -4.62202	SlogP: 3.3868	Reactive groups: 0

Topological Properties
Globularity: 0.0248584	Sterimol/B1: 3.12693	Sterimol/B2: 3.68722	Sterimol/B3: 3.87591
Sterimol/B4: 5.16255	Sterimol/L: 22.2488

Surface and Volume Properties
Accessible surface: 647.815	Positive charged surface: 416.055	Negative charged surface: 231.76	Volume: 328.625
Hydrophobic surface: 516.634	Hydrophilic surface: 131.181

Pharmacophoric Properties
Hydrogen bond donors: 2	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.