MMsINC Database Search


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MMsINC code: MMs01700987

Type: Neutral
Formula: C₂₂H₁₈FN₃O

SMILES:

Fc1ccc(cc1)C1N(c2ccccc2)C(=NC(=O)C1)Nc1ccccc1

InChI:

InChI=1/C22H18FN3O/c23-17-13-11-16(12-14-17)20-15-21(27)25-22(24-18-7-3-1-4-8-18)26(20)19-9-5-2-6-10-19/h1-14,20H,15H2,(H,24,25,27)/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.2985 kcal/mol

Physical Properties
Molecular Weight: 359.404 g/mol	logS: -5.72178	SlogP: 4.8673	Reactive groups: 0

Topological Properties
Globularity: 0.325318	Sterimol/B1: 3.92153	Sterimol/B2: 5.25326	Sterimol/B3: 6.3388
Sterimol/B4: 6.67475	Sterimol/L: 13.305

Surface and Volume Properties
Accessible surface: 597.184	Positive charged surface: 312.389	Negative charged surface: 284.796	Volume: 340.375
Hydrophobic surface: 549.643	Hydrophilic surface: 47.541

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.