MMsINC Database Search


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MMsINC code: MMs01942005

Type: Neutral
Formula: C₁₉H₁₇F₂N₃O

SMILES:

Fc1ccccc1N1CCN(CC1)C(=O)c1[nH]c2c(c1)cc(F)cc2

InChI:

InChI=1/C19H17F2N3O/c20-14-5-6-16-13(11-14)12-17(22-16)19(25)24-9-7-23(8-10-24)18-4-2-1-3-15(18)21/h1-6,11-12,22H,7-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=148.2 kcal/mol

Physical Properties
Molecular Weight: 341.361 g/mol	logS: -4.32839	SlogP: 3.4085	Reactive groups: 0

Topological Properties
Globularity: 0.0876845	Sterimol/B1: 2.54283	Sterimol/B2: 3.0609	Sterimol/B3: 5.53311
Sterimol/B4: 6.10955	Sterimol/L: 17.1956

Surface and Volume Properties
Accessible surface: 569.351	Positive charged surface: 320.153	Negative charged surface: 244.017	Volume: 309.375
Hydrophobic surface: 509.965	Hydrophilic surface: 59.386

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.