MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01699240

Type: Ionized
Formula: C₁₇H₁₉BrFN₄O+

SMILES:

Brc1cc(F)c(NC(=O)C[NH+]2CCN(CC2)c2ncccc2)cc1

InChI:

InChI=1/C17H18BrFN4O/c18-13-4-5-15(14(19)11-13)21-17(24)12-22-7-9-23(10-8-22)16-3-1-2-6-20-16/h1-6,11H,7-10,12H2,(H,21,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.5408 kcal/mol

Physical Properties
Molecular Weight: 394.268 g/mol	logS: -3.76955	SlogP: 1.3268	Reactive groups: 0

Topological Properties
Globularity: 0.046003	Sterimol/B1: 2.45492	Sterimol/B2: 2.56585	Sterimol/B3: 4.69399
Sterimol/B4: 5.25425	Sterimol/L: 20.6527

Surface and Volume Properties
Accessible surface: 618.275	Positive charged surface: 374.648	Negative charged surface: 243.627	Volume: 334
Hydrophobic surface: 536.111	Hydrophilic surface: 82.164

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

search links for this molecule:

Parent related molecule:

MMs01699239
ENAMINE-ZINC06790052