MMsINC Database Search


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MMsINC code: MMs00822606

Type: Tautomer
Formula: C₁₆H₁₆BrN

SMILES:

Brc1ccccc1CN1CCc2c(C1)cccc2

InChI:

InChI=1/C16H16BrN/c17-16-8-4-3-7-15(16)12-18-10-9-13-5-1-2-6-14(13)11-18/h1-8H,9-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.663 kcal/mol

Physical Properties
Molecular Weight: 302.215 g/mol	logS: -4.29849	SlogP: 4.54017	Reactive groups: 0

Topological Properties
Globularity: 0.138281	Sterimol/B1: 3.42316	Sterimol/B2: 3.51262	Sterimol/B3: 4.17211
Sterimol/B4: 5.70936	Sterimol/L: 13.4419

Surface and Volume Properties
Accessible surface: 481.883	Positive charged surface: 267.06	Negative charged surface: 214.823	Volume: 268.375
Hydrophobic surface: 473.396	Hydrophilic surface: 8.487

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

MMs00822605
CHEMBRIDGE-ZINC04990238