MMsINC Database Search


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MMsINC code: MMs00026605

Type: Neutral
Formula: C₁₉H₁₇FN₂O₃

SMILES:

Fc1ccccc1-c1cc2c(NC(=O)C3N(CC(OC)C3)C2=O)cc1

InChI:

InChI=1/C19H17FN2O3/c1-25-12-9-17-18(23)21-16-7-6-11(13-4-2-3-5-15(13)20)8-14(16)19(24)22(17)10-12/h2-8,12,17H,9-10H2,1H3,(H,21,23)/t12-,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.293 kcal/mol

Physical Properties
Molecular Weight: 340.354 g/mol	logS: -4.99056	SlogP: 2.6743	Reactive groups: 0

Topological Properties
Globularity: 0.0483288	Sterimol/B1: 2.65724	Sterimol/B2: 3.17046	Sterimol/B3: 3.71422
Sterimol/B4: 6.39216	Sterimol/L: 17.7759

Surface and Volume Properties
Accessible surface: 563.323	Positive charged surface: 357.246	Negative charged surface: 201.615	Volume: 307.125
Hydrophobic surface: 465.287	Hydrophilic surface: 98.036

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.