MMsINC Database Search


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MMsINC code: MMs03507587

Type: Ionized
Formula: C₁₈H₂₈N+

SMILES:

[NH+]1(CC(CCC1)C)C1(CCCCC1)c1ccccc1

InChI:

InChI=1/C18H27N/c1-16-9-8-14-19(15-16)18(12-6-3-7-13-18)17-10-4-2-5-11-17/h2,4-5,10-11,16H,3,6-9,12-15H2,1H3/p+1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.0622 kcal/mol

Physical Properties
Molecular Weight: 258.429 g/mol	logS: -3.659	SlogP: 3.4723	Reactive groups: 0

Topological Properties
Globularity: 0.288355	Sterimol/B1: 2.4834	Sterimol/B2: 4.37612	Sterimol/B3: 6.01431
Sterimol/B4: 7.13998	Sterimol/L: 12.9198

Surface and Volume Properties
Accessible surface: 497.834	Positive charged surface: 368.425	Negative charged surface: 129.409	Volume: 294.875
Hydrophobic surface: 470.643	Hydrophilic surface: 27.191

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

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:

MMs03507586
PUBCHEM-ZINC06037539