MMsINC Database Search


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MMsINC code: MMs00066846

Type: Neutral
Formula: C₁₈H₁₉NO₂

SMILES:

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

InChI:

InChI=1/C18H19NO2/c20-18(19-11-13-21-14-12-19)17(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-10,17H,11-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.329 kcal/mol

Physical Properties
Molecular Weight: 281.355 g/mol	logS: -3.42043	SlogP: 2.6773	Reactive groups: 0

Topological Properties
Globularity: 0.247579	Sterimol/B1: 2.62619	Sterimol/B2: 3.89088	Sterimol/B3: 4.04528
Sterimol/B4: 8.05724	Sterimol/L: 13.1809

Surface and Volume Properties
Accessible surface: 511.523	Positive charged surface: 341.029	Negative charged surface: 170.494	Volume: 285.625
Hydrophobic surface: 477.763	Hydrophilic surface: 33.76

Pharmacophoric Properties
Hydrogen bond donors: 0	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.