MMsINC Database Search


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MMsINC code: MMs02871648

Type: Neutral
Formula: C₂₂H₂₁BrN₂O

SMILES:

Brc1cc2c(nc(cc2C(=O)NC2CCCCC2)-c2ccccc2)cc1

InChI:

InChI=1/C22H21BrN2O/c23-16-11-12-20-18(13-16)19(22(26)24-17-9-5-2-6-10-17)14-21(25-20)15-7-3-1-4-8-15/h1,3-4,7-8,11-14,17H,2,5-6,9-10H2,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.2365 kcal/mol

Physical Properties
Molecular Weight: 409.327 g/mol	logS: -7.07626	SlogP: 5.7268	Reactive groups: 0

Topological Properties
Globularity: 0.0346833	Sterimol/B1: 2.42724	Sterimol/B2: 3.23036	Sterimol/B3: 3.46152
Sterimol/B4: 12.3776	Sterimol/L: 16.2902

Surface and Volume Properties
Accessible surface: 648.263	Positive charged surface: 343.509	Negative charged surface: 293.683	Volume: 364.5
Hydrophobic surface: 601.477	Hydrophilic surface: 46.786

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.