MMsINC Database Search


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MMsINC code: MMs00775617

Type: Neutral
Formula: C₁₈H₂₂BrNO₂

SMILES:

Brc1cc(cc(OCC)c1OCC)CNCc1ccccc1

InChI:

InChI=1/C18H22BrNO2/c1-3-21-17-11-15(10-16(19)18(17)22-4-2)13-20-12-14-8-6-5-7-9-14/h5-11,20H,3-4,12-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.497 kcal/mol

Physical Properties
Molecular Weight: 364.283 g/mol	logS: -4.73885	SlogP: 5.0691	Reactive groups: 0

Topological Properties
Globularity: 0.0714271	Sterimol/B1: 2.44277	Sterimol/B2: 3.68782	Sterimol/B3: 3.99386
Sterimol/B4: 9.74096	Sterimol/L: 17.3711

Surface and Volume Properties
Accessible surface: 635.859	Positive charged surface: 390.478	Negative charged surface: 245.381	Volume: 331.875
Hydrophobic surface: 555.275	Hydrophilic surface: 80.584

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00775618
CHEMBRIDGE-ZINC04670834