MMsINC Database Search


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MMsINC code: MMs00978107

Type: Neutral
Formula: C₁₈H₁₇FN₂O₃

SMILES:

Fc1ccc(NC(=O)c2c3c(CN(CCOC)C3=O)ccc2)cc1

InChI:

InChI=1/C18H17FN2O3/c1-24-10-9-21-11-12-3-2-4-15(16(12)18(21)23)17(22)20-14-7-5-13(19)6-8-14/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)=94.7404 kcal/mol

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

Topological Properties
Globularity: 0.0601553	Sterimol/B1: 2.18777	Sterimol/B2: 2.245	Sterimol/B3: 5.06275
Sterimol/B4: 9.3314	Sterimol/L: 15.1736

Surface and Volume Properties
Accessible surface: 578.602	Positive charged surface: 392.012	Negative charged surface: 186.59	Volume: 302.625
Hydrophobic surface: 520.208	Hydrophilic surface: 58.394

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.