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ASINEX-ZINC01685523

MMsINC code: MMs00255739

Type: Neutral
Formula: C₁₀H₁₂N+

SMILES:

[NH2+](Cc1ccccc1)CC#C

InChI:

InChI=1/C10H11N/c1-2-8-11-9-10-6-4-3-5-7-10/h1,3-7,11H,8-9H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=9.51911 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 146.213 g/mol	logS: -2.01964	SlogP: 0.649608	Reactive groups: 0

Topological Properties
Globularity: 0.13283	Sterimol/B1: 2.32749	Sterimol/B2: 3.6473	Sterimol/B3: 3.65238
Sterimol/B4: 4.77187	Sterimol/L: 12.5869

Surface and Volume Properties
Accessible surface: 384.593	Positive charged surface: 222.947	Negative charged surface: 161.646	Volume: 170
Hydrophobic surface: 330.551	Hydrophilic surface: 54.042

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs00255740
ASINEX-ZINC01685523