MMsINC Database Search


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MMsINC code: MMs00563701

Type: Neutral
Formula: C₁₉H₁₆N₂O₂

SMILES:

O=C(C(=O)N1CCc2c1cccc2)c1c2c(n(c1)C)cccc2

InChI:

InChI=1/C19H16N2O2/c1-20-12-15(14-7-3-5-9-17(14)20)18(22)19(23)21-11-10-13-6-2-4-8-16(13)21/h2-9,12H,10-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.7637 kcal/mol

Physical Properties
Molecular Weight: 304.349 g/mol	logS: -3.94801	SlogP: 3.30947	Reactive groups: 0

Topological Properties
Globularity: 0.00792921	Sterimol/B1: 2.19653	Sterimol/B2: 2.3963	Sterimol/B3: 2.50782
Sterimol/B4: 7.68863	Sterimol/L: 16.6459

Surface and Volume Properties
Accessible surface: 539.747	Positive charged surface: 333.893	Negative charged surface: 200.013	Volume: 296
Hydrophobic surface: 486.593	Hydrophilic surface: 53.154

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.