MMsINC Database Search


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MMsINC code: MMs01233461

Type: Neutral
Formula: C₂₁H₁₇FN₂O

SMILES:

Fc1ccccc1Cn1c2c(nc1-c1ccc(OC)cc1)cccc2

InChI:

InChI=1/C21H17FN2O/c1-25-17-12-10-15(11-13-17)21-23-19-8-4-5-9-20(19)24(21)14-16-6-2-3-7-18(16)22/h2-13H,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=149.162 kcal/mol

Physical Properties
Molecular Weight: 332.378 g/mol	logS: -6.49751	SlogP: 5.1657	Reactive groups: 0

Topological Properties
Globularity: 0.0654362	Sterimol/B1: 3.43477	Sterimol/B2: 3.51006	Sterimol/B3: 4.86876
Sterimol/B4: 6.62648	Sterimol/L: 15.7373

Surface and Volume Properties
Accessible surface: 553.772	Positive charged surface: 339.307	Negative charged surface: 214.465	Volume: 317.125
Hydrophobic surface: 513.38	Hydrophilic surface: 40.392

Pharmacophoric Properties
Hydrogen bond donors: 0	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.