MMsINC Database Search


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MMsINC code: MMs01911666

Type: Neutral
Formula: C₂₂H₁₈FN₃

SMILES:

Fc1ccccc1-c1nc(NCCc2ccccc2)c2c(n1)cccc2

InChI:

InChI=1/C22H18FN3/c23-19-12-6-4-10-17(19)22-25-20-13-7-5-11-18(20)21(26-22)24-15-14-16-8-2-1-3-9-16/h1-13H,14-15H2,(H,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.3214 kcal/mol

Physical Properties
Molecular Weight: 343.405 g/mol	logS: -7.05215	SlogP: 5.09047	Reactive groups: 0

Topological Properties
Globularity: 0.0450543	Sterimol/B1: 3.6172	Sterimol/B2: 3.61784	Sterimol/B3: 6.48063
Sterimol/B4: 7.71211	Sterimol/L: 15.4738

Surface and Volume Properties
Accessible surface: 625.363	Positive charged surface: 349.444	Negative charged surface: 264.01	Volume: 337.625
Hydrophobic surface: 578.148	Hydrophilic surface: 47.215

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1

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Ions/Tautomers related molecules: no related molecules available.