MMsINC Database Search


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MMsINC code: MMs00284091

Type: Neutral
Formula: C₁₉H₂₁N₂+

SMILES:

[NH+](/CCc1ccccc1)=C/1\N(c2c(C=C\1)cccc2)CC

InChI:

InChI=1/C19H20N2/c1-2-21-18-11-7-6-10-17(18)12-13-19(21)20-15-14-16-8-4-3-5-9-16/h3-13H,2,14-15H2,1H3/p+1/b20-19+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.8228 kcal/mol

Physical Properties
Molecular Weight: 277.391 g/mol	logS: -4.33616	SlogP: 2.26147	Reactive groups: 0

Topological Properties
Globularity: 0.0299365	Sterimol/B1: 2.2185	Sterimol/B2: 2.55578	Sterimol/B3: 3.68597
Sterimol/B4: 7.89658	Sterimol/L: 16.9812

Surface and Volume Properties
Accessible surface: 553.045	Positive charged surface: 349.94	Negative charged surface: 203.105	Volume: 303.25
Hydrophobic surface: 497.492	Hydrophilic surface: 55.553

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

MMs00284092
ASINEX-ZINC03042423