MMsINC Database Search


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MMsINC code: MMs00977299

Type: Neutral
Formula: C₁₈H₁₇FN₂O₃

SMILES:

Fc1ccccc1NC(=O)c1c2c(CN(CCOC)C2=O)ccc1

InChI:

InChI=1/C18H17FN2O3/c1-24-10-9-21-11-12-5-4-6-13(16(12)18(21)23)17(22)20-15-8-3-2-7-14(15)19/h2-8H,9-11H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.082 kcal/mol

Physical Properties
Molecular Weight: 328.343 g/mol	logS: -3.95503	SlogP: 2.9466	Reactive groups: 0

Topological Properties
Globularity: 0.0601796	Sterimol/B1: 2.1809	Sterimol/B2: 2.24682	Sterimol/B3: 5.06081
Sterimol/B4: 9.29804	Sterimol/L: 15.1969

Surface and Volume Properties
Accessible surface: 579.661	Positive charged surface: 395.702	Negative charged surface: 183.959	Volume: 302
Hydrophobic surface: 522.954	Hydrophilic surface: 56.707

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.