MMsINC Database Search


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MMsINC code: MMs02380685

Type: Neutral
Formula: C₁₈H₂₀N+

SMILES:

[NH+]12C(Cc3c(CC1)cccc3)c1c(CC2)cccc1

InChI:

InChI=1/C18H19N/c1-2-7-16-13-18-17-8-4-3-6-15(17)10-12-19(18)11-9-14(16)5-1/h1-8,18H,9-13H2/p+1/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.7466 kcal/mol

Physical Properties
Molecular Weight: 250.365 g/mol	logS: -3.42905	SlogP: 2.06291	Reactive groups: 0

Topological Properties
Globularity: 0.0601568	Sterimol/B1: 2.72928	Sterimol/B2: 3.75756	Sterimol/B3: 4.08823
Sterimol/B4: 5.73679	Sterimol/L: 14.0431

Surface and Volume Properties
Accessible surface: 476.243	Positive charged surface: 316.359	Negative charged surface: 159.884	Volume: 272.25
Hydrophobic surface: 457.145	Hydrophilic surface: 19.098

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

search links for this molecule:

Ions/Tautomers related molecules

MMs02380686
NCID-ZINC03592980