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ALFAAESAR-ZINC02014818

MMsINC code: MMs00022346

Type: Neutral
Formula: C₉H₁₄N+

SMILES:

[NH3+]C(CC)c1ccccc1

InChI:

InChI=1/C9H13N/c1-2-9(10)8-6-4-3-5-7-8/h3-7,9H,2,10H2,1H3/p+1/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.0645 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 136.218 g/mol	logS: -1.55439	SlogP: 1.4751	Reactive groups: 0

Topological Properties
Globularity: 0.159556	Sterimol/B1: 2.47343	Sterimol/B2: 3.66683	Sterimol/B3: 3.85506
Sterimol/B4: 4.2364	Sterimol/L: 11.194

Surface and Volume Properties
Accessible surface: 353.261	Positive charged surface: 245.41	Negative charged surface: 107.85	Volume: 159.5
Hydrophobic surface: 275.262	Hydrophilic surface: 77.999

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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

MMs00022347
ALFAAESAR-ZINC02014818