MMsINC Database Search


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MMsINC code: MMs02921002

Type: Ionized
Formula: C₁₃H₂₁BrN+

SMILES:

BrC1=CCC([NH2+]C1CC(C)=C)CC(C)=C

InChI:

InChI=1/C13H20BrN/c1-9(2)7-11-5-6-12(14)13(15-11)8-10(3)4/h6,11,13,15H,1,3,5,7-8H2,2,4H3/p+1/t11-,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.9678 kcal/mol

Physical Properties
Molecular Weight: 271.222 g/mol	logS: -3.07275	SlogP: 3.0108	Reactive groups: 0

Topological Properties
Globularity: 0.252972	Sterimol/B1: 2.53881	Sterimol/B2: 3.41721	Sterimol/B3: 4.59215
Sterimol/B4: 7.0938	Sterimol/L: 10.6559

Surface and Volume Properties
Accessible surface: 474.757	Positive charged surface: 272.927	Negative charged surface: 201.83	Volume: 258.625
Hydrophobic surface: 402.559	Hydrophilic surface: 72.198

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

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:

MMs02921001
PUBCHEM-ZINC02769399