MMsINC Database Search


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MMsINC code: MMs00927818

Type: Neutral
Formula: C₂₂H₁₈FN₃

SMILES:

Fc1ccccc1-c1nc(NC(C)c2ccccc2)c2c(n1)cccc2

InChI:

InChI=1/C22H18FN3/c1-15(16-9-3-2-4-10-16)24-22-18-12-6-8-14-20(18)25-21(26-22)17-11-5-7-13-19(17)23/h2-15H,1H3,(H,24,25,26)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.5734 kcal/mol

Physical Properties
Molecular Weight: 343.405 g/mol	logS: -7.31789	SlogP: 5.7045	Reactive groups: 0

Topological Properties
Globularity: 0.0538388	Sterimol/B1: 2.10737	Sterimol/B2: 4.60787	Sterimol/B3: 5.15044
Sterimol/B4: 8.5202	Sterimol/L: 16.3057

Surface and Volume Properties
Accessible surface: 602.091	Positive charged surface: 328.306	Negative charged surface: 263.208	Volume: 336.5
Hydrophobic surface: 551.772	Hydrophilic surface: 50.319

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.