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ACROSORGANICS-ZINC01745892

MMsINC code: MMs00011800

Type: Neutral
Formula: C₁₁H₁₂N+

SMILES:

[NH3+]Cc1c2c(ccc1)cccc2

InChI:

InChI=1/C11H11N/c12-8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7H,8,12H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.8553 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 158.224 g/mol	logS: -2.90329	SlogP: 1.8481	Reactive groups: 0

Topological Properties
Globularity: 0.0682818	Sterimol/B1: 2.59661	Sterimol/B2: 2.7806	Sterimol/B3: 3.44581
Sterimol/B4: 6.29033	Sterimol/L: 10.3099

Surface and Volume Properties
Accessible surface: 363.259	Positive charged surface: 233.425	Negative charged surface: 119.87	Volume: 172.375
Hydrophobic surface: 288.461	Hydrophilic surface: 74.798

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

MMs00011801
ACROSORGANICS-ZINC01745892