MMsINC Database Search


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MMsINC code: MMs01947444

Type: Neutral
Formula: C₂₀H₁₉BrFN₃O

SMILES:

Brc1cc2c([nH]c(C(=O)N3CCN(CC3)c3ccccc3F)c2C)cc1

InChI:

InChI=1/C20H19BrFN3O/c1-13-15-12-14(21)6-7-17(15)23-19(13)20(26)25-10-8-24(9-11-25)18-5-3-2-4-16(18)22/h2-7,12,23H,8-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.087 kcal/mol

Physical Properties
Molecular Weight: 416.294 g/mol	logS: -5.28427	SlogP: 4.34032	Reactive groups: 0

Topological Properties
Globularity: 0.103648	Sterimol/B1: 2.27561	Sterimol/B2: 3.42002	Sterimol/B3: 5.0964
Sterimol/B4: 6.90055	Sterimol/L: 17.9378

Surface and Volume Properties
Accessible surface: 619.711	Positive charged surface: 321.772	Negative charged surface: 293.381	Volume: 352.875
Hydrophobic surface: 555.244	Hydrophilic surface: 64.467

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.