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ACROSORGANICS-ZINC01628281

MMsINC code: MMs00009973

Type: Tautomer
Formula: C₉H₁₄N+

SMILES:

[NH3+]CCc1cc(ccc1)C

InChI:

InChI=1/C9H13N/c1-8-3-2-4-9(7-8)5-6-10/h2-4,7H,5-6,10H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.42 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 136.218 g/mol	logS: -1.5608	SlogP: 0.77939	Reactive groups: 0

Topological Properties
Globularity: 0.0663548	Sterimol/B1: 2.41683	Sterimol/B2: 2.63254	Sterimol/B3: 2.94335
Sterimol/B4: 5.98023	Sterimol/L: 11.1701

Surface and Volume Properties
Accessible surface: 364.284	Positive charged surface: 269.463	Negative charged surface: 94.8211	Volume: 159.625
Hydrophobic surface: 280.014	Hydrophilic surface: 84.27

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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Parent related molecule:

MMs00009972
ACROSORGANICS-ZINC01628281