MMsINC Database Search


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MMsINC code: MMs03460348

Type: Ionized
Formula: C₁₈H₂₄N+

SMILES:

[NH+](CCCC(c1ccccc1)c1ccccc1)(C)C

InChI:

InChI=1/C18H23N/c1-19(2)15-9-14-18(16-10-5-3-6-11-16)17-12-7-4-8-13-17/h3-8,10-13,18H,9,14-15H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.1395 kcal/mol

Physical Properties
Molecular Weight: 254.397 g/mol	logS: -3.65286	SlogP: 2.7432	Reactive groups: 0

Topological Properties
Globularity: 0.125099	Sterimol/B1: 3.72166	Sterimol/B2: 3.99605	Sterimol/B3: 5.24117
Sterimol/B4: 5.75353	Sterimol/L: 14.8119

Surface and Volume Properties
Accessible surface: 546.815	Positive charged surface: 396.252	Negative charged surface: 150.563	Volume: 294.875
Hydrophobic surface: 489.334	Hydrophilic surface: 57.481

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

search links for this molecule:

Parent related molecule:

MMs03460347
PUBCHEM-ZINC05957503