MMsINC Database Search


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MMsINC code: MMs00844181

Type: Neutral
Formula: C₁₉H₂₀FN₃O

SMILES:

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

InChI:

InChI=1/C19H20FN3O/c1-4-12(2)21-19(24)14-8-9-18-17(10-14)22-13(3)23(18)16-7-5-6-15(20)11-16/h5-12H,4H2,1-3H3,(H,21,24)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.3753 kcal/mol

Physical Properties
Molecular Weight: 325.387 g/mol	logS: -4.81204	SlogP: 4.00132	Reactive groups: 0

Topological Properties
Globularity: 0.0597776	Sterimol/B1: 2.22876	Sterimol/B2: 3.41226	Sterimol/B3: 5.26141
Sterimol/B4: 6.69062	Sterimol/L: 16.134

Surface and Volume Properties
Accessible surface: 582.528	Positive charged surface: 341.534	Negative charged surface: 240.994	Volume: 318.375
Hydrophobic surface: 485.104	Hydrophilic surface: 97.424

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.