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MMsINC code: MMs02327355

Type: Neutral
Formula: C₁₄H₂₂N₂O₂

SMILES:

OCc1c([O-])c([nH+]cc1CN1CCCCCC1)C

InChI:

InChI=1/C14H22N2O2/c1-11-14(18)13(10-17)12(8-15-11)9-16-6-4-2-3-5-7-16/h8,17-18H,2-7,9-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.983 kcal/mol

Physical Properties
Molecular Weight: 250.342 g/mol	logS: -0.91263	SlogP: 2.35402	Reactive groups: 0

Topological Properties
Globularity: 0.161235	Sterimol/B1: 2.90939	Sterimol/B2: 3.64243	Sterimol/B3: 4.80052
Sterimol/B4: 6.13603	Sterimol/L: 13.1646

Surface and Volume Properties
Accessible surface: 472.427	Positive charged surface: 358.549	Negative charged surface: 113.878	Volume: 255.875
Hydrophobic surface: 347.029	Hydrophilic surface: 125.398

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

MMs02327356
NCID-ZINC01696624