MMsINC Database Search


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MMsINC code: MMs01808308

Type: Neutral
Formula: C₂₃H₁₈FN₃

SMILES:

Fc1ccccc1-c1nc(N2CCCc3c2cccc3)c2c(n1)cccc2

InChI:

InChI=1/C23H18FN3/c24-19-12-4-2-10-17(19)22-25-20-13-5-3-11-18(20)23(26-22)27-15-7-9-16-8-1-6-14-21(16)27/h1-6,8,10-14H,7,9,15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.7079 kcal/mol

Physical Properties
Molecular Weight: 355.416 g/mol	logS: -7.56323	SlogP: 5.52017	Reactive groups: 0

Topological Properties
Globularity: 0.199367	Sterimol/B1: 2.73019	Sterimol/B2: 4.02217	Sterimol/B3: 7.25114
Sterimol/B4: 8.63061	Sterimol/L: 14.4982

Surface and Volume Properties
Accessible surface: 592.987	Positive charged surface: 346.089	Negative charged surface: 239.908	Volume: 344.5
Hydrophobic surface: 565.146	Hydrophilic surface: 27.841

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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.