MMsINC Database Search


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MMsINC code: MMs03386161

Type: Neutral
Formula: C₁₇H₁₉BrN₃O+

SMILES:

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

InChI:

InChI=1/C17H18BrN3O/c1-11(2)21-15-6-4-3-5-14(15)20-17(21)19-10-12-9-13(18)7-8-16(12)22/h3-9,11H,10H2,1-2H3,(H2,19,20,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.5259 kcal/mol

Physical Properties
Molecular Weight: 361.263 g/mol	logS: -5.22316	SlogP: 4.4784	Reactive groups: 0

Topological Properties
Globularity: 0.11557	Sterimol/B1: 2.55165	Sterimol/B2: 2.89324	Sterimol/B3: 6.23299
Sterimol/B4: 7.10419	Sterimol/L: 15.8625

Surface and Volume Properties
Accessible surface: 576.356	Positive charged surface: 312.347	Negative charged surface: 264.009	Volume: 314.875
Hydrophobic surface: 457.57	Hydrophilic surface: 118.786

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.