MMsINC Database Search


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MMsINC code: MMs01964684

Type: Neutral
Formula: C₁₉H₁₉FN₂O₃

SMILES:

Fc1ccc(cc1)CN1c2c(cc(OCC)cc2)C(NC(=O)C)C1=O

InChI:

InChI=1/C19H19FN2O3/c1-3-25-15-8-9-17-16(10-15)18(21-12(2)23)19(24)22(17)11-13-4-6-14(20)7-5-13/h4-10,18H,3,11H2,1-2H3,(H,21,23)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.3027 kcal/mol

Physical Properties
Molecular Weight: 342.37 g/mol	logS: -4.22378	SlogP: 3.3103	Reactive groups: 0

Topological Properties
Globularity: 0.0840092	Sterimol/B1: 2.91551	Sterimol/B2: 3.60221	Sterimol/B3: 4.25809
Sterimol/B4: 10.0269	Sterimol/L: 15.3407

Surface and Volume Properties
Accessible surface: 600.981	Positive charged surface: 358.578	Negative charged surface: 242.403	Volume: 320.5
Hydrophobic surface: 487.507	Hydrophilic surface: 113.474

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.