MMsINC Database Search


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MMsINC code: MMs02826802

Type: Ionized
Formula: C₁₈H₂₅N₂+

SMILES:

[NH+]1(CCCCC1Cc1c2c([nH]c1)cccc2)CC1CC1

InChI:

InChI=1/C18H24N2/c1-2-7-18-17(6-1)15(12-19-18)11-16-5-3-4-10-20(16)13-14-8-9-14/h1-2,6-7,12,14,16,19H,3-5,8-11,13H2/p+1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.3751 kcal/mol

Physical Properties
Molecular Weight: 269.412 g/mol	logS: -2.96617	SlogP: 2.55777	Reactive groups: 0

Topological Properties
Globularity: 0.15987	Sterimol/B1: 2.45614	Sterimol/B2: 3.29662	Sterimol/B3: 6.34631
Sterimol/B4: 6.94195	Sterimol/L: 14.7554

Surface and Volume Properties
Accessible surface: 538.604	Positive charged surface: 380.118	Negative charged surface: 155.216	Volume: 298.5
Hydrophobic surface: 448.474	Hydrophilic surface: 90.13

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs02826801
PUBCHEM-ZINC01852970