MMsINC Database Search


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MMsINC code: MMs02610986

Type: Neutral
Formula: C₂₃H₁₉FN₄

SMILES:

Fc1ccccc1-c1nc(nc(NCCc2ccccc2)c1)-c1ccncc1

InChI:

InChI=1/C23H19FN4/c24-20-9-5-4-8-19(20)21-16-22(26-15-10-17-6-2-1-3-7-17)28-23(27-21)18-11-13-25-14-12-18/h1-9,11-14,16H,10,15H2,(H,26,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.8044 kcal/mol

Physical Properties
Molecular Weight: 370.431 g/mol	logS: -6.34251	SlogP: 4.99927	Reactive groups: 0

Topological Properties
Globularity: 0.0337697	Sterimol/B1: 3.61726	Sterimol/B2: 3.62547	Sterimol/B3: 6.61787
Sterimol/B4: 7.66192	Sterimol/L: 18.1596

Surface and Volume Properties
Accessible surface: 664.343	Positive charged surface: 401.021	Negative charged surface: 251.129	Volume: 361.625
Hydrophobic surface: 586.43	Hydrophilic surface: 77.913

Pharmacophoric Properties
Hydrogen bond donors: 1	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.