MMsINC Database Search


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

MMsINC code: MMs00956351

Type: Ionized
Formula: C₁₉H₂₈BrN₄O₃+

SMILES:

Brc1cc2c(NC(=O)N(CCCC(=O)NCCC[NH+](CC)CC)C2=O)cc1

InChI:

InChI=1/C19H27BrN4O3/c1-3-23(4-2)11-6-10-21-17(25)7-5-12-24-18(26)15-13-14(20)8-9-16(15)22-19(24)27/h8-9,13H,3-7,10-12H2,1-2H3,(H,21,25)(H,22,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=1.97728 kcal/mol

Physical Properties
Molecular Weight: 440.362 g/mol	logS: -3.90825	SlogP: 1.648	Reactive groups: 0

Topological Properties
Globularity: 0.0257788	Sterimol/B1: 3.01172	Sterimol/B2: 3.45395	Sterimol/B3: 3.47622
Sterimol/B4: 6.89344	Sterimol/L: 22.2126

Surface and Volume Properties
Accessible surface: 735.599	Positive charged surface: 467.477	Negative charged surface: 268.122	Volume: 396
Hydrophobic surface: 530.745	Hydrophilic surface: 204.854

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Parent related molecule:

MMs00956350
CHEMDIV-ZINC04791736