MMsINC Database Search


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MMsINC code: MMs01715195

Type: Neutral
Formula: C₁₉H₁₆N₂O₂

SMILES:

o1c2c(cc1C(=O)NCCc1c3c([nH]c1)cccc3)cccc2

InChI:

InChI=1/C19H16N2O2/c22-19(18-11-13-5-1-4-8-17(13)23-18)20-10-9-14-12-21-16-7-3-2-6-15(14)16/h1-8,11-12,21H,9-10H2,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.6955 kcal/mol

Physical Properties
Molecular Weight: 304.349 g/mol	logS: -5.24853	SlogP: 3.88657	Reactive groups: 0

Topological Properties
Globularity: 0.0511968	Sterimol/B1: 4.00257	Sterimol/B2: 4.02599	Sterimol/B3: 4.33597
Sterimol/B4: 4.99009	Sterimol/L: 18.8011

Surface and Volume Properties
Accessible surface: 577.581	Positive charged surface: 335.794	Negative charged surface: 231.244	Volume: 294.75
Hydrophobic surface: 472.354	Hydrophilic surface: 105.227

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.