MMsINC Database Search


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MMsINC code: MMs00639612

Type: Neutral
Formula: C₁₈H₁₈BrNO₂

SMILES:

Brc1cc(ccc1OCC(=O)N1CCc2c1cccc2)CC

InChI:

InChI=1/C18H18BrNO2/c1-2-13-7-8-17(15(19)11-13)22-12-18(21)20-10-9-14-5-3-4-6-16(14)20/h3-8,11H,2,9-10,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.5649 kcal/mol

Physical Properties
Molecular Weight: 360.251 g/mol	logS: -5.5891	SlogP: 3.97954	Reactive groups: 0

Topological Properties
Globularity: 0.020545	Sterimol/B1: 2.04376	Sterimol/B2: 3.44691	Sterimol/B3: 4.35734
Sterimol/B4: 7.00924	Sterimol/L: 16.1595

Surface and Volume Properties
Accessible surface: 573.346	Positive charged surface: 314.89	Negative charged surface: 258.456	Volume: 311.875
Hydrophobic surface: 512.052	Hydrophilic surface: 61.294

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: no related molecules available.