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MMsINC code: MMs00962299

Type: Neutral
Formula: C₁₆H₂₂N₂O₂

SMILES:

O(CCCNC(=O)Cc1c2c(n(c1)C)cccc2)CC

InChI:

InChI=1/C16H22N2O2/c1-3-20-10-6-9-17-16(19)11-13-12-18(2)15-8-5-4-7-14(13)15/h4-5,7-8,12H,3,6,9-11H2,1-2H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.9172 kcal/mol

Physical Properties
Molecular Weight: 274.364 g/mol	logS: -2.44801	SlogP: 2.62277	Reactive groups: 0

Topological Properties
Globularity: 0.0382654	Sterimol/B1: 3.31803	Sterimol/B2: 3.62491	Sterimol/B3: 4.78849
Sterimol/B4: 5.21039	Sterimol/L: 18.5983

Surface and Volume Properties
Accessible surface: 582.053	Positive charged surface: 431.38	Negative charged surface: 147.118	Volume: 289.5
Hydrophobic surface: 497.219	Hydrophilic surface: 84.834

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: no related molecules available.