MMsINC Database Search


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MMsINC code: MMs01777353

Type: Neutral
Formula: C₁₈H₂₈N+

SMILES:

[N+]12(CC(C(CC1)CC2)Cc1ccccc1)CCCC

InChI:

InChI=1/C18H28N/c1-2-3-11-19-12-9-17(10-13-19)18(15-19)14-16-7-5-4-6-8-16/h4-8,17-18H,2-3,9-15H2,1H3/q+1/t17-,18-,19+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.6503 kcal/mol

Physical Properties
Molecular Weight: 258.429 g/mol	logS: -3.0855	SlogP: 3.88577	Reactive groups: 0

Topological Properties
Globularity: 0.101976	Sterimol/B1: 3.58399	Sterimol/B2: 3.61315	Sterimol/B3: 3.70943
Sterimol/B4: 6.32481	Sterimol/L: 15.377

Surface and Volume Properties
Accessible surface: 520.984	Positive charged surface: 383.404	Negative charged surface: 137.58	Volume: 291.625
Hydrophobic surface: 482.69	Hydrophilic surface: 38.294

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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Ions/Tautomers related molecules: no related molecules available.