MMsINC Database Search


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MMsINC code: MMs02196169

Type: Neutral
Formula: C₁₄H₁₆N₂O₂

SMILES:

O1CCn2c(ncc2-c2ccc(OCC)cc2)C1

InChI:

InChI=1/C14H16N2O2/c1-2-18-12-5-3-11(4-6-12)13-9-15-14-10-17-8-7-16(13)14/h3-6,9H,2,7-8,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.209 kcal/mol

Physical Properties
Molecular Weight: 244.294 g/mol	logS: -2.75274	SlogP: 3.0118	Reactive groups: 0

Topological Properties
Globularity: 0.0214878	Sterimol/B1: 2.58946	Sterimol/B2: 2.89797	Sterimol/B3: 3.87318
Sterimol/B4: 5.44518	Sterimol/L: 15.1845

Surface and Volume Properties
Accessible surface: 467.494	Positive charged surface: 345.337	Negative charged surface: 122.157	Volume: 240.125
Hydrophobic surface: 382.611	Hydrophilic surface: 84.883

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.