MMsINC Database Search


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MMsINC code: MMs00910335

Type: Neutral
Formula: C₁₉H₁₇FN₂O₂

SMILES:

Fc1ccc(cc1)-c1nc2c(cccc2)c(c1)C(=O)NCCOC

InChI:

InChI=1/C19H17FN2O2/c1-24-11-10-21-19(23)16-12-18(13-6-8-14(20)9-7-13)22-17-5-3-2-4-15(16)17/h2-9,12H,10-11H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.8208 kcal/mol

Physical Properties
Molecular Weight: 324.355 g/mol	logS: -4.95235	SlogP: 3.4171	Reactive groups: 0

Topological Properties
Globularity: 0.0170836	Sterimol/B1: 2.38368	Sterimol/B2: 3.42829	Sterimol/B3: 6.25807
Sterimol/B4: 8.2323	Sterimol/L: 14.3109

Surface and Volume Properties
Accessible surface: 587.084	Positive charged surface: 357.144	Negative charged surface: 217.986	Volume: 308
Hydrophobic surface: 527.202	Hydrophilic surface: 59.882

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.