MMsINC Database Search


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MMsINC code: MMs00875857

Type: Neutral
Formula: C₂₂H₁₈FN₃

SMILES:

Fc1ccccc1-c1nc(N(Cc2ccccc2)C)c2c(n1)cccc2

InChI:

InChI=1/C22H18FN3/c1-26(15-16-9-3-2-4-10-16)22-18-12-6-8-14-20(18)24-21(25-22)17-11-5-7-13-19(17)23/h2-14H,15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.463 kcal/mol

Physical Properties
Molecular Weight: 343.405 g/mol	logS: -7.12163	SlogP: 5.3387	Reactive groups: 0

Topological Properties
Globularity: 0.0553252	Sterimol/B1: 2.27701	Sterimol/B2: 5.01991	Sterimol/B3: 5.22821
Sterimol/B4: 7.70316	Sterimol/L: 16.622

Surface and Volume Properties
Accessible surface: 593.555	Positive charged surface: 344.97	Negative charged surface: 238.94	Volume: 337.375
Hydrophobic surface: 563.792	Hydrophilic surface: 29.763

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: 1

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Ions/Tautomers related molecules: no related molecules available.