MMsINC Database Search


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MMsINC code: MMs00684932

Type: Neutral
Formula: C₁₇H₁₆BrNO

SMILES:

Brc1ccc(cc1)C(=O)N1CC(CC1)c1ccccc1

InChI:

InChI=1/C17H16BrNO/c18-16-8-6-14(7-9-16)17(20)19-11-10-15(12-19)13-4-2-1-3-5-13/h1-9,15H,10-12H2/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.112 kcal/mol

Physical Properties
Molecular Weight: 330.225 g/mol	logS: -4.56995	SlogP: 4.0788	Reactive groups: 0

Topological Properties
Globularity: 0.0609365	Sterimol/B1: 3.50762	Sterimol/B2: 3.96521	Sterimol/B3: 4.15698
Sterimol/B4: 4.20977	Sterimol/L: 17.662

Surface and Volume Properties
Accessible surface: 533.865	Positive charged surface: 267.95	Negative charged surface: 265.915	Volume: 286.625
Hydrophobic surface: 497.281	Hydrophilic surface: 36.584

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.