MMsINC Database Search


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

MMsINC code: MMs02343644

Type: Neutral
Formula: C₁₆H₂₆BrNO

SMILES:

Brc1cc(ccc1)C(O)CN(CCCC)CCCC

InChI:

InChI=1/C16H26BrNO/c1-3-5-10-18(11-6-4-2)13-16(19)14-8-7-9-15(17)12-14/h7-9,12,16,19H,3-6,10-11,13H2,1-2H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.3416 kcal/mol

Physical Properties
Molecular Weight: 328.294 g/mol	logS: -4.23258	SlogP: 4.4802	Reactive groups: 0

Topological Properties
Globularity: 0.0762984	Sterimol/B1: 3.13763	Sterimol/B2: 3.45549	Sterimol/B3: 3.68822
Sterimol/B4: 8.47383	Sterimol/L: 15.7563

Surface and Volume Properties
Accessible surface: 586.647	Positive charged surface: 354.137	Negative charged surface: 232.51	Volume: 312.75
Hydrophobic surface: 499.25	Hydrophilic surface: 87.397

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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:

Ions/Tautomers related molecules

MMs02343645
NCID-ZINC01718266