MMsINC Database Search


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MMsINC code: MMs02713504

Type: Neutral
Formula: C₂₀H₁₇FN₂O₂

SMILES:

Fc1ccccc1COc1ccccc1C(=O)Nc1nc(ccc1)C

InChI:

InChI=1/C20H17FN2O2/c1-14-7-6-12-19(22-14)23-20(24)16-9-3-5-11-18(16)25-13-15-8-2-4-10-17(15)21/h2-12H,13H2,1H3,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.3272 kcal/mol

Physical Properties
Molecular Weight: 336.366 g/mol	logS: -4.83464	SlogP: 4.62682	Reactive groups: 0

Topological Properties
Globularity: 0.00645371	Sterimol/B1: 2.43265	Sterimol/B2: 2.51479	Sterimol/B3: 2.76782
Sterimol/B4: 10.491	Sterimol/L: 15.7093

Surface and Volume Properties
Accessible surface: 584.65	Positive charged surface: 323.014	Negative charged surface: 261.637	Volume: 320.25
Hydrophobic surface: 539.86	Hydrophilic surface: 44.79

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.