MMsINC Database Search


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MMsINC code: MMs02185318

Type: Neutral
Formula: C₁₈H₂₂N+

SMILES:

[N+]1(c2c(CC1c1ccccc1)cccc2)(CC)CC

InChI:

InChI=1/C18H22N/c1-3-19(4-2)17-13-9-8-12-16(17)14-18(19)15-10-6-5-7-11-15/h5-13,18H,3-4,14H2,1-2H3/q+1/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.682 kcal/mol

Physical Properties
Molecular Weight: 252.381 g/mol	logS: -3.7881	SlogP: 4.42657	Reactive groups: 0

Topological Properties
Globularity: 0.280351	Sterimol/B1: 2.38499	Sterimol/B2: 2.81197	Sterimol/B3: 5.02175
Sterimol/B4: 7.29123	Sterimol/L: 11.7793

Surface and Volume Properties
Accessible surface: 465.023	Positive charged surface: 298.629	Negative charged surface: 166.394	Volume: 273.875
Hydrophobic surface: 421.396	Hydrophilic surface: 43.627

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.