MMsINC Database Search


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MMsINC code: MMs02921004

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.1785 kcal/mol

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

Topological Properties
Globularity: 0.249312	Sterimol/B1: 2.21402	Sterimol/B2: 3.28328	Sterimol/B3: 5.1288
Sterimol/B4: 7.19809	Sterimol/L: 10.5861

Surface and Volume Properties
Accessible surface: 476.83	Positive charged surface: 274.226	Negative charged surface: 202.604	Volume: 260.25
Hydrophobic surface: 405.431	Hydrophilic surface: 71.399

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:

MMs02921003
PUBCHEM-ZINC02769401