MMsINC Database Search


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MMsINC code: MMs03380431

Type: Ionized
Formula: C₁₈H₂₈N+

SMILES:

[NH+]1(CCC(CC1)C)C1(CCCCC1)c1ccccc1

InChI:

InChI=1/C18H27N/c1-16-10-14-19(15-11-16)18(12-6-3-7-13-18)17-8-4-2-5-9-17/h2,4-5,8-9,16H,3,6-7,10-15H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.1337 kcal/mol

Physical Properties
Molecular Weight: 258.429 g/mol	logS: -3.97245	SlogP: 3.4723	Reactive groups: 0

Topological Properties
Globularity: 0.199029	Sterimol/B1: 3.67053	Sterimol/B2: 3.67296	Sterimol/B3: 4.71483
Sterimol/B4: 6.81427	Sterimol/L: 13.5828

Surface and Volume Properties
Accessible surface: 499.414	Positive charged surface: 373.626	Negative charged surface: 125.788	Volume: 296.25
Hydrophobic surface: 471.21	Hydrophilic surface: 28.204

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:

MMs03380430
PUBCHEM-ZINC05767832