MMsINC Database Search


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MMsINC code: MMs02213668

Type: Neutral
Formula: C₁₂H₁₈BrNO

SMILES:

Brc1ccc(OCCN(CC)CC)cc1

InChI:

InChI=1/C12H18BrNO/c1-3-14(4-2)9-10-15-12-7-5-11(13)6-8-12/h5-8H,3-4,9-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.9724 kcal/mol

Physical Properties
Molecular Weight: 272.186 g/mol	logS: -3.07796	SlogP: 3.1697	Reactive groups: 0

Topological Properties
Globularity: 0.0792186	Sterimol/B1: 2.14342	Sterimol/B2: 2.76998	Sterimol/B3: 4.12956
Sterimol/B4: 5.78235	Sterimol/L: 14.8565

Surface and Volume Properties
Accessible surface: 486.521	Positive charged surface: 284.431	Negative charged surface: 202.091	Volume: 243.75
Hydrophobic surface: 439.257	Hydrophilic surface: 47.264

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs02213669
NCID-ZINC00182398