MMsINC Database Search


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MMsINC code: MMs00610140

Type: Neutral
Formula: C₁₉H₁₇NO₂

SMILES:

O(CC)c1ccccc1NC(=O)c1c2c(ccc1)cccc2

InChI:

InChI=1/C19H17NO2/c1-2-22-18-13-6-5-12-17(18)20-19(21)16-11-7-9-14-8-3-4-10-15(14)16/h3-13H,2H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.814 kcal/mol

Physical Properties
Molecular Weight: 291.35 g/mol	logS: -5.61034	SlogP: 4.4908	Reactive groups: 0

Topological Properties
Globularity: 0.0317391	Sterimol/B1: 2.28004	Sterimol/B2: 2.33766	Sterimol/B3: 3.69201
Sterimol/B4: 8.45387	Sterimol/L: 15.2567

Surface and Volume Properties
Accessible surface: 557.541	Positive charged surface: 324.634	Negative charged surface: 222.652	Volume: 291.125
Hydrophobic surface: 505.586	Hydrophilic surface: 51.955

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.