MMsINC Database Search


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MMsINC code: MMs00240794

Type: Neutral
Formula: C₁₉H₂₀FN₃O₂

SMILES:

Fc1ccccc1NC(=O)N1CCCC1C(=O)NCc1ccccc1

InChI:

InChI=1/C19H20FN3O2/c20-15-9-4-5-10-16(15)22-19(25)23-12-6-11-17(23)18(24)21-13-14-7-2-1-3-8-14/h1-5,7-10,17H,6,11-13H2,(H,21,24)(H,22,25)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.3572 kcal/mol

Physical Properties
Molecular Weight: 341.386 g/mol	logS: -4.11003	SlogP: 3.4048	Reactive groups: 0

Topological Properties
Globularity: 0.0531067	Sterimol/B1: 2.80484	Sterimol/B2: 3.59722	Sterimol/B3: 3.93405
Sterimol/B4: 7.8694	Sterimol/L: 17.5301

Surface and Volume Properties
Accessible surface: 620.089	Positive charged surface: 378.232	Negative charged surface: 241.857	Volume: 324.875
Hydrophobic surface: 556.791	Hydrophilic surface: 63.298

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.