MMsINC Database Search


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MMsINC code: MMs00913239

Type: Neutral
Formula: C₁₈H₂₁BrN₃+

SMILES:

Brc1ccc(cc1)CNc1[nH+]c2c(n1CCCC)cccc2

InChI:

InChI=1/C18H20BrN3/c1-2-3-12-22-17-7-5-4-6-16(17)21-18(22)20-13-14-8-10-15(19)11-9-14/h4-11H,2-3,12-13H2,1H3,(H,20,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=2.77161 kcal/mol

Physical Properties
Molecular Weight: 359.291 g/mol	logS: -5.97489	SlogP: 5.1629	Reactive groups: 0

Topological Properties
Globularity: 0.0854248	Sterimol/B1: 2.49087	Sterimol/B2: 2.92999	Sterimol/B3: 4.2496
Sterimol/B4: 10.0956	Sterimol/L: 17.2205

Surface and Volume Properties
Accessible surface: 612.17	Positive charged surface: 355.376	Negative charged surface: 256.794	Volume: 328.5
Hydrophobic surface: 538.238	Hydrophilic surface: 73.932

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00913240
CHEMDIV-ZINC03643107