MMsINC Database Search


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MMsINC code: MMs00404774

Type: Neutral
Formula: C₁₉H₂₀FN₃O₃

SMILES:

Fc1ccc(N2CCN(CC2)CC(=O)Nc2cc(ccc2)C(O)=O)cc1

InChI:

InChI=1/C19H20FN3O3/c20-15-4-6-17(7-5-15)23-10-8-22(9-11-23)13-18(24)21-16-3-1-2-14(12-16)19(25)26/h1-7,12H,8-11,13H2,(H,21,24)(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=167.814 kcal/mol

Physical Properties
Molecular Weight: 357.385 g/mol	logS: -3.61983	SlogP: 2.2846	Reactive groups: 0

Topological Properties
Globularity: 0.058792	Sterimol/B1: 2.72755	Sterimol/B2: 3.95346	Sterimol/B3: 4.43846
Sterimol/B4: 5.98347	Sterimol/L: 18.0298

Surface and Volume Properties
Accessible surface: 612.864	Positive charged surface: 390.078	Negative charged surface: 222.785	Volume: 328.875
Hydrophobic surface: 467.343	Hydrophilic surface: 145.521

Pharmacophoric Properties
Hydrogen bond donors: 3	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.