MMsINC Database Search


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MMsINC code: MMs00427933

Type: Neutral
Formula: C₁₈H₁₈FN₃O₂

SMILES:

Fc1ccc(cc1)CCN1CC(CC1=O)C(=O)Nc1ccncc1

InChI:

InChI=1/C18H18FN3O2/c19-15-3-1-13(2-4-15)7-10-22-12-14(11-17(22)23)18(24)21-16-5-8-20-9-6-16/h1-6,8-9,14H,7,10-12H2,(H,20,21,24)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.0704 kcal/mol

Physical Properties
Molecular Weight: 327.359 g/mol	logS: -2.307	SlogP: 2.25037	Reactive groups: 0

Topological Properties
Globularity: 0.0181506	Sterimol/B1: 2.74317	Sterimol/B2: 3.09508	Sterimol/B3: 3.18675
Sterimol/B4: 6.04751	Sterimol/L: 19.6556

Surface and Volume Properties
Accessible surface: 585.964	Positive charged surface: 378.048	Negative charged surface: 207.915	Volume: 310
Hydrophobic surface: 498.173	Hydrophilic surface: 87.791

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.