MMsINC Database Search


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MMsINC code: MMs03332963

Type: Ionized
Formula: C₁₆H₂₀N+

SMILES:

[NH3+]Cc1cc(ccc1)-c1ccccc1CCC

InChI:

InChI=1/C16H19N/c1-2-6-14-8-3-4-10-16(14)15-9-5-7-13(11-15)12-17/h3-5,7-11H,2,6,12,17H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.4806 kcal/mol

Physical Properties
Molecular Weight: 226.343 g/mol	logS: -4.95615	SlogP: 3.31437	Reactive groups: 0

Topological Properties
Globularity: 0.231405	Sterimol/B1: 2.15732	Sterimol/B2: 3.49834	Sterimol/B3: 4.94807
Sterimol/B4: 8.96307	Sterimol/L: 12.2183

Surface and Volume Properties
Accessible surface: 490.233	Positive charged surface: 350.798	Negative charged surface: 138.307	Volume: 258
Hydrophobic surface: 391.374	Hydrophilic surface: 98.859

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

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Parent related molecule:

MMs03332962
PUBCHEM-ZINC05643584