MMsINC Database Search


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MMsINC code: MMs01948284

Type: Neutral
Formula: C₂₀H₁₉FN₂O₃

SMILES:

Fc1ccccc1OC(CC)C(=O)Nc1onc(c1)-c1ccc(cc1)C

InChI:

InChI=1/C20H19FN2O3/c1-3-17(25-18-7-5-4-6-15(18)21)20(24)22-19-12-16(23-26-19)14-10-8-13(2)9-11-14/h4-12,17H,3H2,1-2H3,(H,22,24)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.974 kcal/mol

Physical Properties
Molecular Weight: 354.381 g/mol	logS: -6.08236	SlogP: 4.58522	Reactive groups: 0

Topological Properties
Globularity: 0.0340328	Sterimol/B1: 2.35858	Sterimol/B2: 2.75525	Sterimol/B3: 5.03341
Sterimol/B4: 6.34456	Sterimol/L: 20.3671

Surface and Volume Properties
Accessible surface: 629.655	Positive charged surface: 342.749	Negative charged surface: 286.906	Volume: 331.5
Hydrophobic surface: 520.586	Hydrophilic surface: 109.069

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.