MMsINC Database Search


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MMsINC code: MMs00744513

Type: Neutral
Formula: C₂₄H₂₃BrN₂O

SMILES:

Brc1ccc(NC(=O)c2ccc(cc2)CN2CCc3c(C2)cccc3)cc1C

InChI:

InChI=1/C24H23BrN2O/c1-17-14-22(10-11-23(17)25)26-24(28)20-8-6-18(7-9-20)15-27-13-12-19-4-2-3-5-21(19)16-27/h2-11,14H,12-13,15-16H2,1H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.799 kcal/mol

Physical Properties
Molecular Weight: 435.365 g/mol	logS: -6.42895	SlogP: 6.10089	Reactive groups: 0

Topological Properties
Globularity: 0.0392624	Sterimol/B1: 2.42569	Sterimol/B2: 3.62959	Sterimol/B3: 4.61299
Sterimol/B4: 6.75594	Sterimol/L: 20.2492

Surface and Volume Properties
Accessible surface: 684.19	Positive charged surface: 378.92	Negative charged surface: 305.27	Volume: 392.875
Hydrophobic surface: 639.086	Hydrophilic surface: 45.104

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

MMs00744514
CHEMBRIDGE-ZINC02978735