MMsINC Database Search


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MMsINC code: MMs02827951

Type: Ionized
Formula: C₁₇H₂₃BrN₃+

SMILES:

Brc1cc(ccc1)CN(CC[NH+](CC)C)c1ncccc1

InChI:

InChI=1/C17H22BrN3/c1-3-20(2)11-12-21(17-9-4-5-10-19-17)14-15-7-6-8-16(18)13-15/h4-10,13H,3,11-12,14H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.1918 kcal/mol

Physical Properties
Molecular Weight: 349.296 g/mol	logS: -3.42441	SlogP: 2.6517	Reactive groups: 0

Topological Properties
Globularity: 0.116311	Sterimol/B1: 3.17626	Sterimol/B2: 4.09689	Sterimol/B3: 6.67578
Sterimol/B4: 7.75653	Sterimol/L: 14.1345

Surface and Volume Properties
Accessible surface: 594.495	Positive charged surface: 373.243	Negative charged surface: 221.253	Volume: 331.375
Hydrophobic surface: 524.501	Hydrophilic surface: 69.994

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs02827950
PUBCHEM-ZINC01855229