MMsINC Database Search


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MMsINC code: MMs01090507

Type: Neutral
Formula: C₁₉H₁₉N₂+

SMILES:

[n+]1(c2c(ccc1\C=C\Nc1ccccc1)cccc2)CC

InChI:

InChI=1/C19H18N2/c1-2-21-18(13-12-16-8-6-7-11-19(16)21)14-15-20-17-9-4-3-5-10-17/h3-15H,2H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.539 kcal/mol

Physical Properties
Molecular Weight: 275.375 g/mol	logS: -4.1601	SlogP: 4.4964	Reactive groups: 0

Topological Properties
Globularity: 0.0172772	Sterimol/B1: 2.08809	Sterimol/B2: 2.57096	Sterimol/B3: 3.48175
Sterimol/B4: 7.46817	Sterimol/L: 16.8844

Surface and Volume Properties
Accessible surface: 542.486	Positive charged surface: 304.13	Negative charged surface: 232.689	Volume: 291.125
Hydrophobic surface: 480.963	Hydrophilic surface: 61.523

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
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: no related molecules available.