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MMsINC code: MMs01304003

Type: Neutral
Formula: C₁₅H₁₉BrN₃O₃+

SMILES:

Brc1cc(C(=O)C(=O)N2CC[NH+](CC2)C)c(NC(=O)C)cc1

InChI:

InChI=1/C15H18BrN3O3/c1-10(20)17-13-4-3-11(16)9-12(13)14(21)15(22)19-7-5-18(2)6-8-19/h3-4,9H,5-8H2,1-2H3,(H,17,20)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.3278 kcal/mol

Physical Properties
Molecular Weight: 369.239 g/mol	logS: -3.07855	SlogP: -0.0529	Reactive groups: 0

Topological Properties
Globularity: 0.126062	Sterimol/B1: 2.06451	Sterimol/B2: 3.68462	Sterimol/B3: 4.95682
Sterimol/B4: 9.52551	Sterimol/L: 14.7352

Surface and Volume Properties
Accessible surface: 576.114	Positive charged surface: 354.589	Negative charged surface: 221.526	Volume: 309.5
Hydrophobic surface: 432.916	Hydrophilic surface: 143.198

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

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Ions/Tautomers related molecules

MMs01304004
ENAMINE-ZINC03200010