MMsINC Database Search


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MMsINC code: MMs00594804

Type: Neutral
Formula: C₂₁H₁₆N₂O₃

SMILES:

o1c2c(nc1-c1cc(NC(=O)c3cc(OC)ccc3)ccc1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.1628 kcal/mol

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

Topological Properties
Globularity: 0.0129514	Sterimol/B1: 2.24045	Sterimol/B2: 2.90417	Sterimol/B3: 3.41316
Sterimol/B4: 9.14691	Sterimol/L: 18.4518

Surface and Volume Properties
Accessible surface: 616.877	Positive charged surface: 368.637	Negative charged surface: 248.24	Volume: 325.375
Hydrophobic surface: 528.915	Hydrophilic surface: 87.962

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.