MMsINC Database Search


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MMsINC code: MMs01947580

Type: Neutral
Formula: C₁₉H₁₇BrFN₃O

SMILES:

Brc1cc2cc([nH]c2cc1)C(=O)N1CCN(CC1)c1ccccc1F

InChI:

InChI=1/C19H17BrFN3O/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)=150.322 kcal/mol

Physical Properties
Molecular Weight: 402.267 g/mol	logS: -5.1238	SlogP: 4.0319	Reactive groups: 0

Topological Properties
Globularity: 0.0875845	Sterimol/B1: 2.54047	Sterimol/B2: 2.99177	Sterimol/B3: 5.52401
Sterimol/B4: 6.15093	Sterimol/L: 18.3357

Surface and Volume Properties
Accessible surface: 602.982	Positive charged surface: 303.342	Negative charged surface: 294.459	Volume: 332.75
Hydrophobic surface: 543.596	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.