MMsINC Database Search


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MMsINC code: MMs01201492

Type: Neutral
Formula: C₂₀H₂₀FN₃O₃

SMILES:

Fc1ccccc1N1C(=O)c2c(N(C(C(=O)NCCC)C)C1=O)cccc2

InChI:

InChI=1/C20H20FN3O3/c1-3-12-22-18(25)13(2)23-16-10-6-4-8-14(16)19(26)24(20(23)27)17-11-7-5-9-15(17)21/h4-11,13H,3,12H2,1-2H3,(H,22,25)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.449 kcal/mol

Physical Properties
Molecular Weight: 369.396 g/mol	logS: -4.87352	SlogP: 3.3272	Reactive groups: 0

Topological Properties
Globularity: 0.121035	Sterimol/B1: 2.86176	Sterimol/B2: 4.76493	Sterimol/B3: 5.3738
Sterimol/B4: 8.62397	Sterimol/L: 15.2442

Surface and Volume Properties
Accessible surface: 616.098	Positive charged surface: 363.09	Negative charged surface: 253.007	Volume: 341
Hydrophobic surface: 505.94	Hydrophilic surface: 110.158

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.