MMsINC Database Search


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MMsINC code: MMs00118484

Type: Neutral
Formula: C₂₁H₁₆N₂O₂

SMILES:

o1c2c(nc1-c1ccc(NC(=O)c3ccccc3C)cc1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.949 kcal/mol

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

Topological Properties
Globularity: 0.0077201	Sterimol/B1: 2.22881	Sterimol/B2: 2.53178	Sterimol/B3: 3.18668
Sterimol/B4: 6.56751	Sterimol/L: 20.1356

Surface and Volume Properties
Accessible surface: 587.414	Positive charged surface: 332.583	Negative charged surface: 254.831	Volume: 318.125
Hydrophobic surface: 521.701	Hydrophilic surface: 65.713

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.