MMsINC Database Search


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MMsINC code: MMs03406416

Type: Neutral
Formula: C₁₄H₂₂BrN

SMILES:

BrC(CN(CCC)CCC)c1ccccc1

InChI:

InChI=1/C14H22BrN/c1-3-10-16(11-4-2)12-14(15)13-8-6-5-7-9-13/h5-9,14H,3-4,10-12H2,1-2H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.3142 kcal/mol

Physical Properties
Molecular Weight: 284.241 g/mol	logS: -3.40782	SlogP: 4.3401	Reactive groups: 0

Topological Properties
Globularity: 0.0777874	Sterimol/B1: 2.40997	Sterimol/B2: 2.47941	Sterimol/B3: 5.18766
Sterimol/B4: 7.12342	Sterimol/L: 14.5359

Surface and Volume Properties
Accessible surface: 508.493	Positive charged surface: 304.783	Negative charged surface: 203.71	Volume: 270.625
Hydrophobic surface: 393.105	Hydrophilic surface: 115.388

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Ions/Tautomers related molecules

MMs03406417
PUBCHEM-ZINC05832899