MMsINC Database Search


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MMsINC code: MMs00706698

Type: Neutral
Formula: C₂₃H₂₁BrN₂O

SMILES:

Brc1ccc(cc1)C(=O)N1c2c(cccc2)C(Nc2ccccc2)CC1C

InChI:

InChI=1/C23H21BrN2O/c1-16-15-21(25-19-7-3-2-4-8-19)20-9-5-6-10-22(20)26(16)23(27)17-11-13-18(24)14-12-17/h2-14,16,21,25H,15H2,1H3/t16-,21+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=206.333 kcal/mol

Physical Properties
Molecular Weight: 421.338 g/mol	logS: -6.58145	SlogP: 6.1368	Reactive groups: 0

Topological Properties
Globularity: 0.0868615	Sterimol/B1: 2.32895	Sterimol/B2: 3.85474	Sterimol/B3: 3.89941
Sterimol/B4: 9.42675	Sterimol/L: 16.6004

Surface and Volume Properties
Accessible surface: 612.087	Positive charged surface: 314.9	Negative charged surface: 297.187	Volume: 368.125
Hydrophobic surface: 557.918	Hydrophilic surface: 54.169

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.