MMsINC Database Search


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

MMsINC code: MMs00729965

Type: Ionized
Formula: C₁₆H₁₉BrN₃O₂+

SMILES:

Brc1oc(cc1)C(=O)Nc1ccccc1N1CC[NH+](CC1)C

InChI:

InChI=1/C16H18BrN3O2/c1-19-8-10-20(11-9-19)13-5-3-2-4-12(13)18-16(21)14-6-7-15(17)22-14/h2-7H,8-11H2,1H3,(H,18,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.0628 kcal/mol

Physical Properties
Molecular Weight: 365.251 g/mol	logS: -4.45784	SlogP: 1.6291	Reactive groups: 0

Topological Properties
Globularity: 0.113356	Sterimol/B1: 2.21398	Sterimol/B2: 3.52054	Sterimol/B3: 3.61965
Sterimol/B4: 9.31403	Sterimol/L: 13.6163

Surface and Volume Properties
Accessible surface: 529.385	Positive charged surface: 331.14	Negative charged surface: 198.245	Volume: 316.625
Hydrophobic surface: 439.868	Hydrophilic surface: 89.517

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

search links for this molecule:

Parent related molecule:

MMs00729964
CHEMBRIDGE-ZINC02869021