MMsINC Database Search


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MMsINC code: MMs01816346

Type: Neutral
Formula: C₂₃H₂₀FN₃O

SMILES:

Fc1ccc(Nc2nc(nc3c2cccc3)-c2ccc(OC(C)C)cc2)cc1

InChI:

InChI=1/C23H20FN3O/c1-15(2)28-19-13-7-16(8-14-19)22-26-21-6-4-3-5-20(21)23(27-22)25-18-11-9-17(24)10-12-18/h3-15H,1-2H3,(H,25,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.463 kcal/mol

Physical Properties
Molecular Weight: 373.431 g/mol	logS: -7.75144	SlogP: 5.9667	Reactive groups: 0

Topological Properties
Globularity: 0.028058	Sterimol/B1: 2.16932	Sterimol/B2: 4.37991	Sterimol/B3: 6.41779
Sterimol/B4: 8.05222	Sterimol/L: 16.4404

Surface and Volume Properties
Accessible surface: 635.933	Positive charged surface: 357.624	Negative charged surface: 268.061	Volume: 359.125
Hydrophobic surface: 548.878	Hydrophilic surface: 87.055

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.