MMsINC Database Search


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MMsINC code: MMs03119834

Type: Ionized
Formula: C₁₇H₂₁BrN₃O₂+

SMILES:

Brc1oc(cc1)C(=O)Nc1ccc(N2CC[NH+](CC2)CC)cc1

InChI:

InChI=1/C17H20BrN3O2/c1-2-20-9-11-21(12-10-20)14-5-3-13(4-6-14)19-17(22)15-7-8-16(18)23-15/h3-8H,2,9-12H2,1H3,(H,19,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.8495 kcal/mol

Physical Properties
Molecular Weight: 379.278 g/mol	logS: -4.78505	SlogP: 2.0192	Reactive groups: 0

Topological Properties
Globularity: 0.0240545	Sterimol/B1: 3.25949	Sterimol/B2: 3.6195	Sterimol/B3: 4.50939
Sterimol/B4: 4.67186	Sterimol/L: 20.1891

Surface and Volume Properties
Accessible surface: 618.402	Positive charged surface: 370.351	Negative charged surface: 248.051	Volume: 334.5
Hydrophobic surface: 512.157	Hydrophilic surface: 106.245

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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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Parent related molecule:

MMs03119833
PUBCHEM-ZINC04409440