MMsINC Database Search


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MMsINC code: MMs00836293

Type: Neutral
Formula: C₂₁H₁₆N₂O₃

SMILES:

o1c2c(nc1-c1ccccc1)cc(NC(=O)c1cc(OC)ccc1)cc2

InChI:

InChI=1/C21H16N2O3/c1-25-17-9-5-8-15(12-17)20(24)22-16-10-11-19-18(13-16)23-21(26-19)14-6-3-2-4-7-14/h2-13H,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.0639 kcal/mol

Physical Properties
Molecular Weight: 344.37 g/mol	logS: -6.72092	SlogP: 4.7557	Reactive groups: 0

Topological Properties
Globularity: 0.00858593	Sterimol/B1: 2.19195	Sterimol/B2: 2.75519	Sterimol/B3: 3.20076
Sterimol/B4: 7.49719	Sterimol/L: 20.1326

Surface and Volume Properties
Accessible surface: 617.369	Positive charged surface: 369.482	Negative charged surface: 247.886	Volume: 325.75
Hydrophobic surface: 531.534	Hydrophilic surface: 85.835

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.