MMsINC Database Search


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MMsINC code: MMs01033191

Type: Neutral
Formula: C₁₇H₁₈N₂O₃

SMILES:

O1CCN(CC1)C(=O)Cn1cccc1C(=O)c1ccccc1

InChI:

InChI=1/C17H18N2O3/c20-16(18-9-11-22-12-10-18)13-19-8-4-7-15(19)17(21)14-5-2-1-3-6-14/h1-8H,9-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.1707 kcal/mol

Physical Properties
Molecular Weight: 298.342 g/mol	logS: -2.3059	SlogP: 1.8443	Reactive groups: 0

Topological Properties
Globularity: 0.0943907	Sterimol/B1: 3.01773	Sterimol/B2: 3.40897	Sterimol/B3: 3.73525
Sterimol/B4: 7.25666	Sterimol/L: 15.481

Surface and Volume Properties
Accessible surface: 540.332	Positive charged surface: 354.395	Negative charged surface: 185.936	Volume: 289.5
Hydrophobic surface: 463.011	Hydrophilic surface: 77.321

Pharmacophoric Properties
Hydrogen bond donors: 0	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.