MMsINC Database Search


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MMsINC code: MMs00967867

Type: Neutral
Formula: C₁₆H₂₀FN₃O₃

SMILES:

Fc1ccccc1-c1nc(on1)CCC(=O)NCCCOCC

InChI:

InChI=1/C16H20FN3O3/c1-2-22-11-5-10-18-14(21)8-9-15-19-16(20-23-15)12-6-3-4-7-13(12)17/h3-4,6-7H,2,5,8-11H2,1H3,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.2921 kcal/mol

Physical Properties
Molecular Weight: 321.352 g/mol	logS: -4.23985	SlogP: 2.35107	Reactive groups: 0

Topological Properties
Globularity: 0.0250026	Sterimol/B1: 2.54447	Sterimol/B2: 2.70282	Sterimol/B3: 3.93061
Sterimol/B4: 5.68309	Sterimol/L: 22.2359

Surface and Volume Properties
Accessible surface: 624.52	Positive charged surface: 422.137	Negative charged surface: 202.383	Volume: 304.875
Hydrophobic surface: 501.22	Hydrophilic surface: 123.3

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.