MMsINC Database Search


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MMsINC code: MMs00744733

Type: Neutral
Formula: C₂₃H₂₁BrN₂O

SMILES:

Brc1cc(ccc1)C(=O)N(C1CC(Nc2c1cccc2)C)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=146.319 kcal/mol

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

Topological Properties
Globularity: 0.326602	Sterimol/B1: 2.26434	Sterimol/B2: 4.87765	Sterimol/B3: 5.98152
Sterimol/B4: 8.55787	Sterimol/L: 14.2213

Surface and Volume Properties
Accessible surface: 600.602	Positive charged surface: 328.939	Negative charged surface: 271.663	Volume: 373
Hydrophobic surface: 549.184	Hydrophilic surface: 51.418

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.