MMsINC Database Search


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MMsINC code: MMs00738219

Type: Neutral
Formula: C₁₄H₂₂BrNO

SMILES:

Brc1ccccc1OCCCCNCCCC

InChI:

InChI=1/C14H22BrNO/c1-2-3-10-16-11-6-7-12-17-14-9-5-4-8-13(14)15/h4-5,8-9,16H,2-3,6-7,10-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.9508 kcal/mol

Physical Properties
Molecular Weight: 300.24 g/mol	logS: -3.74033	SlogP: 3.9978	Reactive groups: 0

Topological Properties
Globularity: 0.0136666	Sterimol/B1: 2.38637	Sterimol/B2: 2.43246	Sterimol/B3: 3.50893
Sterimol/B4: 5.85545	Sterimol/L: 19.6321

Surface and Volume Properties
Accessible surface: 570.759	Positive charged surface: 371.758	Negative charged surface: 199.001	Volume: 280.25
Hydrophobic surface: 528.276	Hydrophilic surface: 42.483

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

MMs00738220
CHEMBRIDGE-ZINC02898047