MMsINC Database Search


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MMsINC code: MMs00078520

Type: Neutral
Formula: C₁₉H₂₁NO₂

SMILES:

O(CC(=O)N1CCCc2c1cccc2)c1cccc(C)c1C

InChI:

InChI=1/C19H21NO2/c1-14-7-5-11-18(15(14)2)22-13-19(21)20-12-6-9-16-8-3-4-10-17(16)20/h3-5,7-8,10-11H,6,9,12-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.185 kcal/mol

Physical Properties
Molecular Weight: 295.382 g/mol	logS: -4.34573	SlogP: 3.66161	Reactive groups: 0

Topological Properties
Globularity: 0.0158398	Sterimol/B1: 2.89697	Sterimol/B2: 3.07191	Sterimol/B3: 4.39416
Sterimol/B4: 5.62897	Sterimol/L: 16.7593

Surface and Volume Properties
Accessible surface: 545.155	Positive charged surface: 350.015	Negative charged surface: 195.14	Volume: 301.25
Hydrophobic surface: 519.592	Hydrophilic surface: 25.563

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.