MMsINC Database Search


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MMsINC code: MMs02714193

Type: Neutral
Formula: C₂₀H₂₃NO₂

SMILES:

O1CCC(CC1)(C(=O)Nc1ccc(cc1C)C)c1ccccc1

InChI:

InChI=1/C20H23NO2/c1-15-8-9-18(16(2)14-15)21-19(22)20(10-12-23-13-11-20)17-6-4-3-5-7-17/h3-9,14H,10-13H2,1-2H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.909 kcal/mol

Physical Properties
Molecular Weight: 309.409 g/mol	logS: -4.49487	SlogP: 3.99034	Reactive groups: 0

Topological Properties
Globularity: 0.211167	Sterimol/B1: 2.98586	Sterimol/B2: 5.44024	Sterimol/B3: 5.52389
Sterimol/B4: 5.58936	Sterimol/L: 14.3036

Surface and Volume Properties
Accessible surface: 555.45	Positive charged surface: 353.748	Negative charged surface: 201.702	Volume: 315.25
Hydrophobic surface: 532.619	Hydrophilic surface: 22.831

Pharmacophoric Properties
Hydrogen bond donors: 1	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.