MMsINC Database Search


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MMsINC code: MMs00588483

Type: Neutral
Formula: C₂₁H₁₆N₂O₂

SMILES:

o1c2c(nc1-c1ccccc1)cc(NC(=O)c1ccccc1C)cc2

InChI:

InChI=1/C21H16N2O2/c1-14-7-5-6-10-17(14)20(24)22-16-11-12-19-18(13-16)23-21(25-19)15-8-3-2-4-9-15/h2-13H,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.795 kcal/mol

Physical Properties
Molecular Weight: 328.371 g/mol	logS: -7.14446	SlogP: 5.05552	Reactive groups: 0

Topological Properties
Globularity: 0.00846168	Sterimol/B1: 2.39955	Sterimol/B2: 2.54997	Sterimol/B3: 3.0694
Sterimol/B4: 7.79423	Sterimol/L: 19.5519

Surface and Volume Properties
Accessible surface: 591.989	Positive charged surface: 334.033	Negative charged surface: 257.956	Volume: 317.875
Hydrophobic surface: 527.092	Hydrophilic surface: 64.897

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.