MMsINC Database Search


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

MMsINC code: MMs03024889

Type: Neutral
Formula: C₁₁H₁₆BrN

SMILES:

BrC(CNCCC)c1ccccc1

InChI:

InChI=1/C11H16BrN/c1-2-8-13-9-11(12)10-6-4-3-5-7-10/h3-7,11,13H,2,8-9H2,1H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.5701 kcal/mol

Physical Properties
Molecular Weight: 242.16 g/mol	logS: -2.74789	SlogP: 3.2177	Reactive groups: 0

Topological Properties
Globularity: 0.0662325	Sterimol/B1: 2.52614	Sterimol/B2: 3.60546	Sterimol/B3: 4.08232
Sterimol/B4: 5.50015	Sterimol/L: 14.7122

Surface and Volume Properties
Accessible surface: 449.636	Positive charged surface: 262.536	Negative charged surface: 187.1	Volume: 217.875
Hydrophobic surface: 343.5	Hydrophilic surface: 106.136

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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

MMs03024890
PUBCHEM-ZINC03622976