MMsINC Database Search


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MMsINC code: MMs03298547

Type: Neutral
Formula: C₂₂H₂₁BrN₂O

SMILES:

Brc1cc(ccc1)-c1nc2c(cccc2)c(c1)C(=O)N1CCCCC1C

InChI:

InChI=1/C22H21BrN2O/c1-15-7-4-5-12-25(15)22(26)19-14-21(16-8-6-9-17(23)13-16)24-20-11-3-2-10-18(19)20/h2-3,6,8-11,13-15H,4-5,7,12H2,1H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.43 kcal/mol

Physical Properties
Molecular Weight: 409.327 g/mol	logS: -6.58049	SlogP: 5.6789	Reactive groups: 0

Topological Properties
Globularity: 0.111105	Sterimol/B1: 2.38059	Sterimol/B2: 5.92414	Sterimol/B3: 6.80449
Sterimol/B4: 7.38789	Sterimol/L: 14.8368

Surface and Volume Properties
Accessible surface: 620.258	Positive charged surface: 328.746	Negative charged surface: 281.241	Volume: 361.5
Hydrophobic surface: 569.318	Hydrophilic surface: 50.94

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.