MMsINC Database Search


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MMsINC code: MMs02142923

Type: Neutral
Formula: C₂₀H₁₉NO₂

SMILES:

O(C)c1cc(ccc1)C(=O)N(CC)c1c2c(ccc1)cccc2

InChI:

InChI=1/C20H19NO2/c1-3-21(20(22)16-10-6-11-17(14-16)23-2)19-13-7-9-15-8-4-5-12-18(15)19/h4-14H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.416 kcal/mol

Physical Properties
Molecular Weight: 305.377 g/mol	logS: -5.50435	SlogP: 4.5151	Reactive groups: 0

Topological Properties
Globularity: 0.362906	Sterimol/B1: 2.73405	Sterimol/B2: 4.06104	Sterimol/B3: 5.90365
Sterimol/B4: 7.98403	Sterimol/L: 13.2509

Surface and Volume Properties
Accessible surface: 531.793	Positive charged surface: 347.736	Negative charged surface: 179.198	Volume: 309
Hydrophobic surface: 474.477	Hydrophilic surface: 57.316

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.