MMsINC Database Search


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MMsINC code: MMs00418218

Type: Neutral
Formula: C₁₆H₂₂N₂O₃

SMILES:

O1CCOC12CCN(CC2)C(=O)CNCc1ccccc1

InChI:

InChI=1/C16H22N2O3/c19-15(13-17-12-14-4-2-1-3-5-14)18-8-6-16(7-9-18)20-10-11-21-16/h1-5,17H,6-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.5726 kcal/mol

Physical Properties
Molecular Weight: 290.363 g/mol	logS: -2.23442	SlogP: 1.4081	Reactive groups: 0

Topological Properties
Globularity: 0.0546851	Sterimol/B1: 3.41976	Sterimol/B2: 3.73614	Sterimol/B3: 3.76408
Sterimol/B4: 3.99651	Sterimol/L: 18.2529

Surface and Volume Properties
Accessible surface: 554.596	Positive charged surface: 410.062	Negative charged surface: 144.534	Volume: 287.25
Hydrophobic surface: 486.962	Hydrophilic surface: 67.634

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.