MMsINC Database Search


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MMsINC code: MMs00596091

Type: Neutral
Formula: C₁₆H₁₆BrNO

SMILES:

Brc1ccccc1C(=O)N(Cc1ccccc1)CC

InChI:

InChI=1/C16H16BrNO/c1-2-18(12-13-8-4-3-5-9-13)16(19)14-10-6-7-11-15(14)17/h3-11H,2,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.6339 kcal/mol

Physical Properties
Molecular Weight: 318.214 g/mol	logS: -4.61052	SlogP: 4.3778	Reactive groups: 0

Topological Properties
Globularity: 0.179362	Sterimol/B1: 2.13334	Sterimol/B2: 4.26833	Sterimol/B3: 5.06979
Sterimol/B4: 6.91714	Sterimol/L: 13.7328

Surface and Volume Properties
Accessible surface: 503.201	Positive charged surface: 257.387	Negative charged surface: 245.814	Volume: 282
Hydrophobic surface: 462.149	Hydrophilic surface: 41.052

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.