MMsINC Database Search


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MMsINC code: MMs00892582

Type: Neutral
Formula: C₂₃H₂₀FN₃O

SMILES:

Fc1cc(-n2c3c(nc2C)cc(cc3)C(=O)NCCc2ccccc2)ccc1

InChI:

InChI=1/C23H20FN3O/c1-16-26-21-14-18(23(28)25-13-12-17-6-3-2-4-7-17)10-11-22(21)27(16)20-9-5-8-19(24)15-20/h2-11,14-15H,12-13H2,1H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.998 kcal/mol

Physical Properties
Molecular Weight: 373.431 g/mol	logS: -5.78522	SlogP: 4.44549	Reactive groups: 0

Topological Properties
Globularity: 0.0348448	Sterimol/B1: 2.39271	Sterimol/B2: 3.29821	Sterimol/B3: 3.94723
Sterimol/B4: 7.36555	Sterimol/L: 20.2424

Surface and Volume Properties
Accessible surface: 664.848	Positive charged surface: 370.363	Negative charged surface: 294.485	Volume: 365.375
Hydrophobic surface: 595.869	Hydrophilic surface: 68.979

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.