MMsINC Database Search


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MMsINC code: MMs00904405

Type: Neutral
Formula: C₁₉H₂₀FN₃O

SMILES:

Fc1cc(-n2c3c(nc2)cc(cc3)C(=O)NCCCCC)ccc1

InChI:

InChI=1/C19H20FN3O/c1-2-3-4-10-21-19(24)14-8-9-18-17(11-14)22-13-23(18)16-7-5-6-15(20)12-16/h5-9,11-13H,2-4,10H2,1H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.0708 kcal/mol

Physical Properties
Molecular Weight: 325.387 g/mol	logS: -5.52298	SlogP: 4.0846	Reactive groups: 0

Topological Properties
Globularity: 0.0187959	Sterimol/B1: 3.01821	Sterimol/B2: 3.22406	Sterimol/B3: 3.80635
Sterimol/B4: 6.07388	Sterimol/L: 19.5307

Surface and Volume Properties
Accessible surface: 609.142	Positive charged surface: 378.405	Negative charged surface: 230.738	Volume: 319.75
Hydrophobic surface: 513.564	Hydrophilic surface: 95.578

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.