MMsINC Database Search


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MMsINC code: MMs00587400

Type: Neutral
Formula: C₂₁H₁₅FN₂O₂

SMILES:

Fc1ccccc1-c1nc(Oc2ccc(OC)cc2)c2c(n1)cccc2

InChI:

InChI=1/C21H15FN2O2/c1-25-14-10-12-15(13-11-14)26-21-17-7-3-5-9-19(17)23-20(24-21)16-6-2-4-8-18(16)22/h2-13H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.6385 kcal/mol

Physical Properties
Molecular Weight: 346.361 g/mol	logS: -7.25941	SlogP: 5.2368	Reactive groups: 0

Topological Properties
Globularity: 0.0539202	Sterimol/B1: 2.85434	Sterimol/B2: 4.43726	Sterimol/B3: 5.37387
Sterimol/B4: 8.08112	Sterimol/L: 16.0405

Surface and Volume Properties
Accessible surface: 590.77	Positive charged surface: 348.519	Negative charged surface: 231.158	Volume: 323.25
Hydrophobic surface: 552.368	Hydrophilic surface: 38.402

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.