MMsINC Database Search


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MMsINC code: MMs01144306

Type: Neutral
Formula: C₂₂H₂₃BrN₂O

SMILES:

Brc1ccc(cc1)C(=O)N(Cc1n(ccc1)Cc1ccccc1)C(C)C

InChI:

InChI=1/C22H23BrN2O/c1-17(2)25(22(26)19-10-12-20(23)13-11-19)16-21-9-6-14-24(21)15-18-7-4-3-5-8-18/h3-14,17H,15-16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.8897 kcal/mol

Physical Properties
Molecular Weight: 411.343 g/mol	logS: -5.19578	SlogP: 5.8825	Reactive groups: 0

Topological Properties
Globularity: 0.134479	Sterimol/B1: 2.66346	Sterimol/B2: 4.07483	Sterimol/B3: 5.1893
Sterimol/B4: 6.22044	Sterimol/L: 17.0826

Surface and Volume Properties
Accessible surface: 617.33	Positive charged surface: 305.278	Negative charged surface: 312.052	Volume: 378.125
Hydrophobic surface: 531.078	Hydrophilic surface: 86.252

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.