MMsINC Database Search


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MMsINC code: MMs00925572

Type: Neutral
Formula: C₂₂H₁₈FN₃

SMILES:

Fc1cc(Nc2nc(nc3c2cccc3)-c2cc(ccc2)C)ccc1C

InChI:

InChI=1/C22H18FN3/c1-14-6-5-7-16(12-14)21-25-20-9-4-3-8-18(20)22(26-21)24-17-11-10-15(2)19(23)13-17/h3-13H,1-2H3,(H,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.1963 kcal/mol

Physical Properties
Molecular Weight: 343.405 g/mol	logS: -7.68103	SlogP: 5.79634	Reactive groups: 0

Topological Properties
Globularity: 0.0269775	Sterimol/B1: 2.74329	Sterimol/B2: 3.05581	Sterimol/B3: 3.24713
Sterimol/B4: 10.6678	Sterimol/L: 14.7109

Surface and Volume Properties
Accessible surface: 599.144	Positive charged surface: 329.742	Negative charged surface: 259.148	Volume: 336.25
Hydrophobic surface: 557.036	Hydrophilic surface: 42.108

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.