MMsINC Database Search


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MMsINC code: MMs00769253

Type: Neutral
Formula: C₁₆H₁₈BrNO

SMILES:

Brc1ccc(NCc2ccc(OCCC)cc2)cc1

InChI:

InChI=1/C16H18BrNO/c1-2-11-19-16-9-3-13(4-10-16)12-18-15-7-5-14(17)6-8-15/h3-10,18H,2,11-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.2913 kcal/mol

Physical Properties
Molecular Weight: 320.23 g/mol	logS: -4.61899	SlogP: 5.1164	Reactive groups: 0

Topological Properties
Globularity: 0.0446062	Sterimol/B1: 2.54611	Sterimol/B2: 2.7587	Sterimol/B3: 3.73368
Sterimol/B4: 4.81468	Sterimol/L: 20.0184

Surface and Volume Properties
Accessible surface: 569.749	Positive charged surface: 312.416	Negative charged surface: 257.333	Volume: 289.375
Hydrophobic surface: 522.403	Hydrophilic surface: 47.346

Pharmacophoric Properties
Hydrogen bond donors: 1	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.