MMsINC Database Search


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MMsINC code: MMs01221406

Type: Neutral
Formula: C₁₆H₂₀FN₃O₃

SMILES:

Fc1ccc(cc1)C1=NOC(C1)C(=O)NC(C(=O)NCCC)C

InChI:

InChI=1/C16H20FN3O3/c1-3-8-18-15(21)10(2)19-16(22)14-9-13(20-23-14)11-4-6-12(17)7-5-11/h4-7,10,14H,3,8-9H2,1-2H3,(H,18,21)(H,19,22)/t10-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.6759 kcal/mol

Physical Properties
Molecular Weight: 321.352 g/mol	logS: -3.44441	SlogP: 1.3496	Reactive groups: 0

Topological Properties
Globularity: 0.0587277	Sterimol/B1: 3.13497	Sterimol/B2: 3.57059	Sterimol/B3: 3.58443
Sterimol/B4: 7.39886	Sterimol/L: 16.9629

Surface and Volume Properties
Accessible surface: 590.243	Positive charged surface: 356.265	Negative charged surface: 233.978	Volume: 300.875
Hydrophobic surface: 427.089	Hydrophilic surface: 163.154

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.