MMsINC Database Search


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MMsINC code: MMs02645781

Type: Neutral
Formula: C₁₉H₁₇FN₂O₃

SMILES:

Fc1cc(-n2nc(cc2OC(=O)c2cc(OC)ccc2)CC)ccc1

InChI:

InChI=1/C19H17FN2O3/c1-3-15-12-18(22(21-15)16-8-5-7-14(20)11-16)25-19(23)13-6-4-9-17(10-13)24-2/h4-12H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.031 kcal/mol

Physical Properties
Molecular Weight: 340.354 g/mol	logS: -4.82463	SlogP: 3.80157	Reactive groups: 0

Topological Properties
Globularity: 0.0310015	Sterimol/B1: 2.42166	Sterimol/B2: 2.55644	Sterimol/B3: 3.66127
Sterimol/B4: 10.2337	Sterimol/L: 16.2308

Surface and Volume Properties
Accessible surface: 605.201	Positive charged surface: 363.832	Negative charged surface: 241.369	Volume: 318.125
Hydrophobic surface: 536.413	Hydrophilic surface: 68.788

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.