MMsINC Database Search


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MMsINC code: MMs02610175

Type: Neutral
Formula: C₁₉H₁₆FN₃

SMILES:

Fc1ccc(cc1)-c1cnc(nc1)N1CCc2c(C1)cccc2

InChI:

InChI=1/C19H16FN3/c20-18-7-5-15(6-8-18)17-11-21-19(22-12-17)23-10-9-14-3-1-2-4-16(14)13-23/h1-8,11-12H,9-10,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.801 kcal/mol

Physical Properties
Molecular Weight: 305.356 g/mol	logS: -5.49002	SlogP: 4.11177	Reactive groups: 0

Topological Properties
Globularity: 0.0184786	Sterimol/B1: 2.63652	Sterimol/B2: 3.27633	Sterimol/B3: 3.71279
Sterimol/B4: 4.56092	Sterimol/L: 18.5899

Surface and Volume Properties
Accessible surface: 545.638	Positive charged surface: 328.042	Negative charged surface: 207.347	Volume: 293.75
Hydrophobic surface: 514.567	Hydrophilic surface: 31.071

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.