MMsINC Database Search


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MMsINC code: MMs00416356

Type: Neutral
Formula: C₂₀H₁₉FN₂O₃

SMILES:

Fc1ccc(cc1)CNc1c2cc(OC)ccc2ncc1C(OCC)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.62 kcal/mol

Physical Properties
Molecular Weight: 354.381 g/mol	logS: -4.59208	SlogP: 4.4377	Reactive groups: 0

Topological Properties
Globularity: 0.0239515	Sterimol/B1: 2.51294	Sterimol/B2: 2.78798	Sterimol/B3: 2.83577
Sterimol/B4: 11.1292	Sterimol/L: 16.4926

Surface and Volume Properties
Accessible surface: 604.318	Positive charged surface: 404.399	Negative charged surface: 195.729	Volume: 335.125
Hydrophobic surface: 512.641	Hydrophilic surface: 91.677

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.