MMsINC Database Search


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MMsINC code: MMs01960085

Type: Neutral
Formula: C₂₀H₂₀FN₃O₃

SMILES:

Fc1ccccc1NC(=O)CCCCCN1C(=O)c2c(NC1=O)cccc2

InChI:

InChI=1/C20H20FN3O3/c21-15-9-4-6-11-17(15)22-18(25)12-2-1-7-13-24-19(26)14-8-3-5-10-16(14)23-20(24)27/h3-6,8-11H,1-2,7,12-13H2,(H,22,25)(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.7979 kcal/mol

Physical Properties
Molecular Weight: 369.396 g/mol	logS: -4.61055	SlogP: 4.0125	Reactive groups: 0

Topological Properties
Globularity: 0.0467055	Sterimol/B1: 2.66957	Sterimol/B2: 2.77137	Sterimol/B3: 5.45101
Sterimol/B4: 5.66551	Sterimol/L: 20.9086

Surface and Volume Properties
Accessible surface: 639.391	Positive charged surface: 389.368	Negative charged surface: 250.023	Volume: 341.375
Hydrophobic surface: 507.786	Hydrophilic surface: 131.605

Pharmacophoric Properties
Hydrogen bond donors: 2	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.