MMsINC Database Search


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MMsINC code: MMs01266729

Type: Neutral
Formula: C₂₀H₁₈FN₃O₃

SMILES:

Fc1ccc(OCCN2C(=O)C(NC2=O)Cc2c3c([nH]c2)cccc3)cc1

InChI:

InChI=1/C20H18FN3O3/c21-14-5-7-15(8-6-14)27-10-9-24-19(25)18(23-20(24)26)11-13-12-22-17-4-2-1-3-16(13)17/h1-8,12,18,22H,9-11H2,(H,23,26)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.0854 kcal/mol

Physical Properties
Molecular Weight: 367.38 g/mol	logS: -4.29346	SlogP: 2.84887	Reactive groups: 0

Topological Properties
Globularity: 0.103296	Sterimol/B1: 2.42083	Sterimol/B2: 2.83731	Sterimol/B3: 5.62339
Sterimol/B4: 6.50635	Sterimol/L: 17.2086

Surface and Volume Properties
Accessible surface: 615.523	Positive charged surface: 352.437	Negative charged surface: 258.905	Volume: 335.625
Hydrophobic surface: 485.525	Hydrophilic surface: 129.998

Pharmacophoric Properties
Hydrogen bond donors: 2	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.