MMsINC Database Search


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MMsINC code: MMs01815512

Type: Neutral
Formula: C₂₃H₁₉F₂N₃O

SMILES:

Fc1cc(Nc2nc(nc3c2cccc3)-c2ccc(OC(C)C)cc2)ccc1F

InChI:

InChI=1/C23H19F2N3O/c1-14(2)29-17-10-7-15(8-11-17)22-27-21-6-4-3-5-18(21)23(28-22)26-16-9-12-19(24)20(25)13-16/h3-14H,1-2H3,(H,26,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.931 kcal/mol

Physical Properties
Molecular Weight: 391.421 g/mol	logS: -8.04642	SlogP: 6.1058	Reactive groups: 0

Topological Properties
Globularity: 0.0304881	Sterimol/B1: 2.467	Sterimol/B2: 4.09709	Sterimol/B3: 5.46907
Sterimol/B4: 7.91689	Sterimol/L: 17.0934

Surface and Volume Properties
Accessible surface: 653.541	Positive charged surface: 350.022	Negative charged surface: 292.131	Volume: 362.25
Hydrophobic surface: 564.79	Hydrophilic surface: 88.751

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.