MMsINC Database Search


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MMsINC code: MMs01376795

Type: Neutral
Formula: C₁₉H₁₉NO₂

SMILES:

O=C(CCC(=O)N1CCc2c(C1)cccc2)c1ccccc1

InChI:

InChI=1/C19H19NO2/c21-18(16-7-2-1-3-8-16)10-11-19(22)20-13-12-15-6-4-5-9-17(15)14-20/h1-9H,10-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.8086 kcal/mol

Physical Properties
Molecular Weight: 293.366 g/mol	logS: -3.47198	SlogP: 3.50077	Reactive groups: 0

Topological Properties
Globularity: 0.0359474	Sterimol/B1: 2.59436	Sterimol/B2: 4.16106	Sterimol/B3: 4.50585
Sterimol/B4: 4.65094	Sterimol/L: 17.861

Surface and Volume Properties
Accessible surface: 559.118	Positive charged surface: 342.905	Negative charged surface: 216.213	Volume: 298.25
Hydrophobic surface: 494.398	Hydrophilic surface: 64.72

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.