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MMsINC code: MMs03232836

Type: Ionized
Formula: C₁₅H₂₄N+

SMILES:

[NH2+](C(C)c1ccccc1)C(C(C)C)CC=C

InChI:

InChI=1/C15H23N/c1-5-9-15(12(2)3)16-13(4)14-10-7-6-8-11-14/h5-8,10-13,15-16H,1,9H2,2-4H3/p+1/t13-,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.2983 kcal/mol

Physical Properties
Molecular Weight: 218.364 g/mol	logS: -2.85055	SlogP: 3.0072	Reactive groups: 0

Topological Properties
Globularity: 0.213476	Sterimol/B1: 1.969	Sterimol/B2: 3.55994	Sterimol/B3: 5.88706
Sterimol/B4: 6.05292	Sterimol/L: 12.4102

Surface and Volume Properties
Accessible surface: 472.281	Positive charged surface: 314.01	Negative charged surface: 158.271	Volume: 263.375
Hydrophobic surface: 387.389	Hydrophilic surface: 84.892

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:

MMs03232835
PUBCHEM-ZINC05285016