MMsINC Database Search


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MMsINC code: MMs01001728

Type: Neutral
Formula: C₂₀H₁₉FN₂O₃

SMILES:

Fc1ccccc1Nc1c2cc(OCC)ccc2ncc1C(OCC)=O

InChI:

InChI=1/C20H19FN2O3/c1-3-25-13-9-10-17-14(11-13)19(15(12-22-17)20(24)26-4-2)23-18-8-6-5-7-16(18)21/h5-12H,3-4H2,1-2H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.875 kcal/mol

Physical Properties
Molecular Weight: 354.381 g/mol	logS: -4.97525	SlogP: 4.6929	Reactive groups: 0

Topological Properties
Globularity: 0.0685821	Sterimol/B1: 3.31519	Sterimol/B2: 4.84553	Sterimol/B3: 5.4511
Sterimol/B4: 6.46089	Sterimol/L: 18.0272

Surface and Volume Properties
Accessible surface: 622.212	Positive charged surface: 407.295	Negative charged surface: 212.013	Volume: 332.25
Hydrophobic surface: 513.672	Hydrophilic surface: 108.54

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.