MMsINC Database Search


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MMsINC code: MMs02870805

Type: Neutral
Formula: C₂₂H₂₁BrN₂O

SMILES:

Brc1ccc(cc1)-c1nc2c(cccc2)c(c1)C(=O)N1CCCCC1C

InChI:

InChI=1/C22H21BrN2O/c1-15-6-4-5-13-25(15)22(26)19-14-21(16-9-11-17(23)12-10-16)24-20-8-3-2-7-18(19)20/h2-3,7-12,14-15H,4-6,13H2,1H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.708 kcal/mol

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

Topological Properties
Globularity: 0.107918	Sterimol/B1: 2.45424	Sterimol/B2: 5.40917	Sterimol/B3: 5.72126
Sterimol/B4: 7.42343	Sterimol/L: 15.868

Surface and Volume Properties
Accessible surface: 618.601	Positive charged surface: 326.109	Negative charged surface: 282.469	Volume: 360.5
Hydrophobic surface: 564.084	Hydrophilic surface: 54.517

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.