MMsINC Database Search


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MMsINC code: MMs00912494

Type: Neutral
Formula: C₂₀H₂₃NO₂

SMILES:

Oc1c(cccc1C)C(CC(=O)N1CCCC1)c1ccccc1

InChI:

InChI=1/C20H23NO2/c1-15-8-7-11-17(20(15)23)18(16-9-3-2-4-10-16)14-19(22)21-12-5-6-13-21/h2-4,7-11,18,23H,5-6,12-14H2,1H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.5092 kcal/mol

Physical Properties
Molecular Weight: 309.409 g/mol	logS: -3.36177	SlogP: 3.84502	Reactive groups: 0

Topological Properties
Globularity: 0.166737	Sterimol/B1: 2.3349	Sterimol/B2: 2.79917	Sterimol/B3: 5.63803
Sterimol/B4: 8.85987	Sterimol/L: 15.0044

Surface and Volume Properties
Accessible surface: 580.441	Positive charged surface: 394.429	Negative charged surface: 186.011	Volume: 320.25
Hydrophobic surface: 529.741	Hydrophilic surface: 50.7

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.