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ASINEX-ZINC04299013

MMsINC code: MMs00323453

Type: Neutral
Formula: C₁₀H₁₅NO

SMILES:

O(CCCN)c1ccccc1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.0241 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 165.236 g/mol	logS: -1.48886	SlogP: 1.72262	Reactive groups: 0

Topological Properties
Globularity: 0.0269594	Sterimol/B1: 1.969	Sterimol/B2: 2.43335	Sterimol/B3: 2.50623
Sterimol/B4: 6.82067	Sterimol/L: 13.1773

Surface and Volume Properties
Accessible surface: 404.309	Positive charged surface: 288.892	Negative charged surface: 115.417	Volume: 182.25
Hydrophobic surface: 335.831	Hydrophilic surface: 68.478

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
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

MMs00323454
ASINEX-ZINC04299013