MMsINC Database Search


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MMsINC code: MMs00879914

Type: Neutral
Formula: C₁₇H₁₉BrN₃+

SMILES:

Brc1ccc(cc1)CNc1[nH+]c2c(n1C(C)C)cccc2

InChI:

InChI=1/C17H18BrN3/c1-12(2)21-16-6-4-3-5-15(16)20-17(21)19-11-13-7-9-14(18)10-8-13/h3-10,12H,11H2,1-2H3,(H,19,20)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=8.04709 kcal/mol

Physical Properties
Molecular Weight: 345.264 g/mol	logS: -5.58511	SlogP: 4.7728	Reactive groups: 0

Topological Properties
Globularity: 0.0959998	Sterimol/B1: 2.3703	Sterimol/B2: 2.58424	Sterimol/B3: 4.92691
Sterimol/B4: 7.39634	Sterimol/L: 17.3063

Surface and Volume Properties
Accessible surface: 569.758	Positive charged surface: 311.459	Negative charged surface: 258.299	Volume: 313.125
Hydrophobic surface: 495.72	Hydrophilic surface: 74.038

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 3
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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Ions/Tautomers related molecules

MMs00879915
CHEMDIV-ZINC02478054