MMsINC Database Search


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MMsINC code: MMs00753121

Type: Neutral
Formula: C₁₂H₁₈BrNO

SMILES:

Brc1cc(OCCNCCCC)ccc1

InChI:

InChI=1/C12H18BrNO/c1-2-3-7-14-8-9-15-12-6-4-5-11(13)10-12/h4-6,10,14H,2-3,7-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.6043 kcal/mol

Physical Properties
Molecular Weight: 272.186 g/mol	logS: -3.33679	SlogP: 3.2176	Reactive groups: 0

Topological Properties
Globularity: 0.0446943	Sterimol/B1: 3.09897	Sterimol/B2: 3.29426	Sterimol/B3: 3.84138
Sterimol/B4: 5.20789	Sterimol/L: 16.4877

Surface and Volume Properties
Accessible surface: 510.217	Positive charged surface: 316.991	Negative charged surface: 193.226	Volume: 245.375
Hydrophobic surface: 464.92	Hydrophilic surface: 45.297

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

MMs00753122
CHEMBRIDGE-ZINC03460507