MMsINC Database Search


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

MMsINC code: MMs02263589

Type: Ionized
Formula: C₂₀H₂₁BrN₃O+

SMILES:

Brc1ccc(cc1)-c1nc2c(cc1)cccc2C(=O)NCC[NH+](C)C

InChI:

InChI=1/C20H20BrN3O/c1-24(2)13-12-22-20(25)17-5-3-4-15-8-11-18(23-19(15)17)14-6-9-16(21)10-7-14/h3-11H,12-13H2,1-2H3,(H,22,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.2389 kcal/mol

Physical Properties
Molecular Weight: 399.312 g/mol	logS: -5.47862	SlogP: 2.5386	Reactive groups: 0

Topological Properties
Globularity: 0.0730741	Sterimol/B1: 2.44828	Sterimol/B2: 4.48939	Sterimol/B3: 5.7929
Sterimol/B4: 9.41849	Sterimol/L: 14.4355

Surface and Volume Properties
Accessible surface: 627.624	Positive charged surface: 373.586	Negative charged surface: 245.983	Volume: 359
Hydrophobic surface: 526.221	Hydrophilic surface: 101.403

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:

MMs02263588
NCID-ZINC01613460