MMsINC Database Search


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MMsINC code: MMs00271340

Type: Neutral
Formula: C₁₈H₁₉N₂+

SMILES:

[nH+]1c2c(n(CCc3ccccc3)c1C1CC1)cccc2

InChI:

InChI=1/C18H18N2/c1-2-6-14(7-3-1)12-13-20-17-9-5-4-8-16(17)19-18(20)15-10-11-15/h1-9,15H,10-13H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.5256 kcal/mol

Physical Properties
Molecular Weight: 263.364 g/mol	logS: -3.79736	SlogP: 3.84187	Reactive groups: 0

Topological Properties
Globularity: 0.0473084	Sterimol/B1: 3.15251	Sterimol/B2: 3.23749	Sterimol/B3: 5.0522
Sterimol/B4: 6.75819	Sterimol/L: 14.733

Surface and Volume Properties
Accessible surface: 517.756	Positive charged surface: 324.575	Negative charged surface: 193.181	Volume: 285.75
Hydrophobic surface: 445.74	Hydrophilic surface: 72.016

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
Chiral centers: 0

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

MMs00271341
ASINEX-ZINC02438112