MMsINC Database Search


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MMsINC code: MMs03366610

Type: Neutral
Formula: C₁₈H₂₁BrN₃O+

SMILES:

Brc1cc(CNc2[n+](c3c([nH]2)cccc3)CCCC)c(O)cc1

InChI:

InChI=1/C18H20BrN3O/c1-2-3-10-22-16-7-5-4-6-15(16)21-18(22)20-12-13-11-14(19)8-9-17(13)23/h4-9,11H,2-3,10,12H2,1H3,(H2,20,21,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.7528 kcal/mol

Physical Properties
Molecular Weight: 375.29 g/mol	logS: -5.61294	SlogP: 4.8685	Reactive groups: 0

Topological Properties
Globularity: 0.10025	Sterimol/B1: 2.48467	Sterimol/B2: 3.56457	Sterimol/B3: 5.41941
Sterimol/B4: 10.0322	Sterimol/L: 15.9988

Surface and Volume Properties
Accessible surface: 614.348	Positive charged surface: 359.962	Negative charged surface: 254.387	Volume: 331.625
Hydrophobic surface: 496.208	Hydrophilic surface: 118.14

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: no related molecules available.