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MMsINC code: MMs00397186

Type: Neutral
Formula: C₁₂H₁₆N₂O₂

SMILES:

O(CC(=O)N1CCNCC1)c1ccccc1

InChI:

InChI=1/C12H16N2O2/c15-12(14-8-6-13-7-9-14)10-16-11-4-2-1-3-5-11/h1-5,13H,6-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.9343 kcal/mol

Physical Properties
Molecular Weight: 220.272 g/mol	logS: -1.41762	SlogP: 0.4972	Reactive groups: 0

Topological Properties
Globularity: 0.033654	Sterimol/B1: 2.98665	Sterimol/B2: 3.09084	Sterimol/B3: 3.46386
Sterimol/B4: 4.63596	Sterimol/L: 14.4571

Surface and Volume Properties
Accessible surface: 450.873	Positive charged surface: 317.664	Negative charged surface: 133.209	Volume: 219.625
Hydrophobic surface: 378.657	Hydrophilic surface: 72.216

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs00397187
ASINEX-ZINC04894005