MMsINC Database Search


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MMsINC code: MMs00738329

Type: Ionized
Formula: C₁₇H₂₁BrNO₂+

SMILES:

Brc1cc(C[NH2+]CCc2cc(OC)ccc2)c(OC)cc1

InChI:

InChI=1/C17H20BrNO2/c1-20-16-5-3-4-13(10-16)8-9-19-12-14-11-15(18)6-7-17(14)21-2/h3-7,10-11,19H,8-9,12H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.0499 kcal/mol

Physical Properties
Molecular Weight: 351.264 g/mol	logS: -4.12151	SlogP: 3.03877	Reactive groups: 0

Topological Properties
Globularity: 0.0343332	Sterimol/B1: 2.64394	Sterimol/B2: 3.82074	Sterimol/B3: 4.38641
Sterimol/B4: 6.24972	Sterimol/L: 17.8685

Surface and Volume Properties
Accessible surface: 606.385	Positive charged surface: 395.037	Negative charged surface: 211.348	Volume: 319.625
Hydrophobic surface: 574.47	Hydrophilic surface: 31.915

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

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Parent related molecule:

MMs00738328
CHEMBRIDGE-ZINC02898431