MMsINC Database Search


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MMsINC code: MMs00775618

Type: Ionized
Formula: C₁₈H₂₃BrNO₂+

SMILES:

Brc1cc(cc(OCC)c1OCC)C[NH2+]Cc1ccccc1

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/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.642 kcal/mol

Physical Properties
Molecular Weight: 365.291 g/mol	logS: -4.71446	SlogP: 4.0429	Reactive groups: 0

Topological Properties
Globularity: 0.0725387	Sterimol/B1: 2.50493	Sterimol/B2: 3.70327	Sterimol/B3: 4.12529
Sterimol/B4: 9.60372	Sterimol/L: 17.3311

Surface and Volume Properties
Accessible surface: 633.326	Positive charged surface: 396.167	Negative charged surface: 237.159	Volume: 336.75
Hydrophobic surface: 552.632	Hydrophilic surface: 80.694

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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

search links for this molecule:

Parent related molecule:

MMs00775617
CHEMBRIDGE-ZINC04670834