MMsINC Database Search


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MMsINC code: MMs03154130

Type: Neutral
Formula: C₁₉H₂₀FN₃

SMILES:

Fc1ccccc1CNc1ncc(n1C)-c1cc(C)c(cc1)C

InChI:

InChI=1/C19H20FN3/c1-13-8-9-15(10-14(13)2)18-12-22-19(23(18)3)21-11-16-6-4-5-7-17(16)20/h4-10,12H,11H2,1-3H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.4187 kcal/mol

Physical Properties
Molecular Weight: 309.388 g/mol	logS: -5.68721	SlogP: 5.08074	Reactive groups: 0

Topological Properties
Globularity: 0.0346723	Sterimol/B1: 2.96658	Sterimol/B2: 3.53403	Sterimol/B3: 3.87212
Sterimol/B4: 5.3966	Sterimol/L: 18.4503

Surface and Volume Properties
Accessible surface: 579.906	Positive charged surface: 370.169	Negative charged surface: 209.737	Volume: 312.25
Hydrophobic surface: 538.413	Hydrophilic surface: 41.493

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