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ASINEX-ZINC04511217

MMsINC code: MMs00345875

Type: Ionized
Formula: C₁₀H₁₆NO+

SMILES:

O(C)c1ccccc1CCC[NH3+]

InChI:

InChI=1/C10H15NO/c1-12-10-7-3-2-5-9(10)6-4-8-11/h2-3,5,7H,4,6,8,11H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.3709 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 166.244 g/mol	logS: -1.33903	SlogP: 0.86967	Reactive groups: 0

Topological Properties
Globularity: 0.0901633	Sterimol/B1: 2.36359	Sterimol/B2: 2.88583	Sterimol/B3: 3.04251
Sterimol/B4: 7.45274	Sterimol/L: 12.0983

Surface and Volume Properties
Accessible surface: 403.832	Positive charged surface: 325.141	Negative charged surface: 78.6907	Volume: 186.125
Hydrophobic surface: 322.802	Hydrophilic surface: 81.03

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs00345874
ASINEX-ZINC04511217