MMsINC Database Search


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MMsINC code: MMs00757405

Type: Neutral
Formula: C₁₈H₁₉N₂+

SMILES:

[nH+]1c2c(n(CCC)c1\C=C\c1ccccc1)cccc2

InChI:

InChI=1/C18H18N2/c1-2-14-20-17-11-7-6-10-16(17)19-18(20)13-12-15-8-4-3-5-9-15/h3-13H,2,14H2,1H3/p+1/b13-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.8188 kcal/mol

Physical Properties
Molecular Weight: 263.364 g/mol	logS: -4.28228	SlogP: 4.3022	Reactive groups: 0

Topological Properties
Globularity: 0.0382836	Sterimol/B1: 2.01577	Sterimol/B2: 2.44217	Sterimol/B3: 3.47001
Sterimol/B4: 9.32945	Sterimol/L: 16.1411

Surface and Volume Properties
Accessible surface: 544.317	Positive charged surface: 339.977	Negative charged surface: 204.339	Volume: 285.5
Hydrophobic surface: 475.978	Hydrophilic surface: 68.339

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

MMs00757406
CHEMBRIDGE-ZINC03904648