MMsINC Database Search


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

MMsINC code: MMs00773230

Type: Ionized
Formula: C₂₀H₂₇BrN₂O₂+2

SMILES:

Brc1ccc(cc1)C[NH+]1CC[NH+](CC1)Cc1cccc(OC)c1OC

InChI:

InChI=1/C20H25BrN2O2/c1-24-19-5-3-4-17(20(19)25-2)15-23-12-10-22(11-13-23)14-16-6-8-18(21)9-7-16/h3-9H,10-15H2,1-2H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.881 kcal/mol

Physical Properties
Molecular Weight: 407.352 g/mol	logS: -4.21333	SlogP: 1.4827	Reactive groups: 0

Topological Properties
Globularity: 0.140125	Sterimol/B1: 2.59417	Sterimol/B2: 3.46869	Sterimol/B3: 5.8599
Sterimol/B4: 7.28597	Sterimol/L: 17.8446

Surface and Volume Properties
Accessible surface: 657.724	Positive charged surface: 461.167	Negative charged surface: 196.558	Volume: 377.25
Hydrophobic surface: 620.005	Hydrophilic surface: 37.719

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 2
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:

MMs00773229
CHEMBRIDGE-ZINC04614099