MMsINC Database Search


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MMsINC code: MMs00277159

Type: Neutral
Formula: C₁₆H₁₈BrNO

SMILES:

Brc1ccccc1CNCCc1ccccc1OC

InChI:

InChI=1/C16H18BrNO/c1-19-16-9-5-3-6-13(16)10-11-18-12-14-7-2-4-8-15(14)17/h2-9,18H,10-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.2342 kcal/mol

Physical Properties
Molecular Weight: 320.23 g/mol	logS: -4.09552	SlogP: 4.05637	Reactive groups: 0

Topological Properties
Globularity: 0.0345338	Sterimol/B1: 2.3965	Sterimol/B2: 2.79523	Sterimol/B3: 3.45873
Sterimol/B4: 7.71249	Sterimol/L: 16.3006

Surface and Volume Properties
Accessible surface: 542.292	Positive charged surface: 318.266	Negative charged surface: 224.026	Volume: 288.25
Hydrophobic surface: 525.673	Hydrophilic surface: 16.619

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

MMs00277160
ASINEX-ZINC02737621