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ALFAAESAR-ZINC01693775

MMsINC code: MMs00021927

Type: Neutral
Formula: C₁₀H₁₆N+

SMILES:

[NH+](Cc1ccccc1)(CC)C

InChI:

InChI=1/C10H15N/c1-3-11(2)9-10-7-5-4-6-8-10/h4-8H,3,9H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.1381 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 150.245 g/mol	logS: -1.55915	SlogP: 0.9876	Reactive groups: 0

Topological Properties
Globularity: 0.115851	Sterimol/B1: 2.89098	Sterimol/B2: 3.3197	Sterimol/B3: 3.71623
Sterimol/B4: 4.22152	Sterimol/L: 12.3915

Surface and Volume Properties
Accessible surface: 381.04	Positive charged surface: 279.491	Negative charged surface: 101.549	Volume: 180.375
Hydrophobic surface: 323.892	Hydrophilic surface: 57.148

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

MMs00021928
ALFAAESAR-ZINC01693775