MMsINC Database Search


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MMsINC code: MMs01689136

Type: Neutral
Formula: C₁₆H₁₈FN₃O₃

SMILES:

Fc1ccc(cc1)CNC(=O)CN(C(=O)c1noc(c1)C)CC

InChI:

InChI=1/C16H18FN3O3/c1-3-20(16(22)14-8-11(2)23-19-14)10-15(21)18-9-12-4-6-13(17)7-5-12/h4-8H,3,9-10H2,1-2H3,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.4793 kcal/mol

Physical Properties
Molecular Weight: 319.336 g/mol	logS: -3.10034	SlogP: 2.16702	Reactive groups: 0

Topological Properties
Globularity: 0.0575044	Sterimol/B1: 2.28626	Sterimol/B2: 2.4872	Sterimol/B3: 4.19674
Sterimol/B4: 10.1312	Sterimol/L: 14.7919

Surface and Volume Properties
Accessible surface: 577.527	Positive charged surface: 336.554	Negative charged surface: 240.974	Volume: 295.75
Hydrophobic surface: 471.93	Hydrophilic surface: 105.597

Pharmacophoric Properties
Hydrogen bond donors: 1	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.