MMsINC Database Search


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MMsINC code: MMs02521728

Type: Neutral
Formula: C₁₉H₂₁NO₂

SMILES:

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

InChI:

InChI=1/C19H21NO2/c1-19(16-8-4-2-5-9-16,17-10-6-3-7-11-17)18(21)20-12-14-22-15-13-20/h2-11H,12-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=158.573 kcal/mol

Physical Properties
Molecular Weight: 295.382 g/mol	logS: -3.6222	SlogP: 2.8514	Reactive groups: 0

Topological Properties
Globularity: 0.42465	Sterimol/B1: 2.13617	Sterimol/B2: 5.26789	Sterimol/B3: 5.61377
Sterimol/B4: 6.82585	Sterimol/L: 11.4381

Surface and Volume Properties
Accessible surface: 488.904	Positive charged surface: 321.867	Negative charged surface: 167.037	Volume: 296.125
Hydrophobic surface: 440.548	Hydrophilic surface: 48.356

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.