MMsINC Database Search


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MMsINC code: MMs01032319

Type: Neutral
Formula: C₂₂H₁₈FN₃O₂

SMILES:

Fc1ccc(cc1)CN1C(=O)c2cccnc2N(Cc2ccc(cc2)C)C1=O

InChI:

InChI=1/C22H18FN3O2/c1-15-4-6-16(7-5-15)13-25-20-19(3-2-12-24-20)21(27)26(22(25)28)14-17-8-10-18(23)11-9-17/h2-12H,13-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.341 kcal/mol

Physical Properties
Molecular Weight: 375.403 g/mol	logS: -5.08374	SlogP: 4.84452	Reactive groups: 0

Topological Properties
Globularity: 0.0950517	Sterimol/B1: 2.91993	Sterimol/B2: 3.00821	Sterimol/B3: 4.98392
Sterimol/B4: 8.64132	Sterimol/L: 16.8711

Surface and Volume Properties
Accessible surface: 616.871	Positive charged surface: 363.855	Negative charged surface: 253.016	Volume: 350.75
Hydrophobic surface: 551.605	Hydrophilic surface: 65.266

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.