MMsINC Database Search


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

MMsINC code: MMs02352820

Type: Ionized
Formula: C₂₅H₃₁BrNO+

SMILES:

Brc1c2c(c3cc(ccc3c1)C(=O)C([NH+](CCCC)CCCC)C)cccc2

InChI:

InChI=1/C25H30BrNO/c1-4-6-14-27(15-7-5-2)18(3)25(28)20-13-12-19-17-24(26)22-11-9-8-10-21(22)23(19)16-20/h8-13,16-18H,4-7,14-15H2,1-3H3/p+1/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.5984 kcal/mol

Physical Properties
Molecular Weight: 441.433 g/mol	logS: -8.82505	SlogP: 5.8118	Reactive groups: 0

Topological Properties
Globularity: 0.106242	Sterimol/B1: 2.19908	Sterimol/B2: 3.25379	Sterimol/B3: 5.65619
Sterimol/B4: 8.60667	Sterimol/L: 19.6956

Surface and Volume Properties
Accessible surface: 733.495	Positive charged surface: 417.465	Negative charged surface: 294.544	Volume: 427.5
Hydrophobic surface: 642.304	Hydrophilic surface: 91.191

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02352819
NCID-ZINC01729664