MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00275180

Type: Ionized
Formula: C₁₇H₂₁BrNO₂+

SMILES:

Brc1cc(C[NH2+]CCc2ccc(OC)cc2)c(OC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.2668 kcal/mol

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

Topological Properties
Globularity: 0.0306691	Sterimol/B1: 3.01875	Sterimol/B2: 3.55667	Sterimol/B3: 4.91209
Sterimol/B4: 5.54258	Sterimol/L: 18.9671

Surface and Volume Properties
Accessible surface: 609.174	Positive charged surface: 394.823	Negative charged surface: 214.351	Volume: 318.625
Hydrophobic surface: 574.351	Hydrophilic surface: 34.823

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:

MMs00275179
ASINEX-ZINC02573301