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MMsINC code: MMs02327364

Type: Neutral
Formula: C₁₂H₁₈N₂O₂

SMILES:

OCc1c([O-])c([nH+]cc1CN1CCCC1)C

InChI:

InChI=1/C12H18N2O2/c1-9-12(16)11(8-15)10(6-13-9)7-14-4-2-3-5-14/h6,15-16H,2-5,7-8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.62 kcal/mol

Physical Properties
Molecular Weight: 222.288 g/mol	logS: -0.50909	SlogP: 1.57382	Reactive groups: 0

Topological Properties
Globularity: 0.112111	Sterimol/B1: 2.84162	Sterimol/B2: 2.99443	Sterimol/B3: 3.99046
Sterimol/B4: 6.23011	Sterimol/L: 13.0923

Surface and Volume Properties
Accessible surface: 444.699	Positive charged surface: 339.978	Negative charged surface: 104.72	Volume: 223.875
Hydrophobic surface: 314.141	Hydrophilic surface: 130.558

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

MMs02327365
NCID-ZINC01696632