MMsINC Database Search


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MMsINC code: MMs02337668

Type: Neutral
Formula: C₁₆H₂₆N₂O₂

SMILES:

OCC(CN(C(=O)c1ccc(N)cc1)CCC(C)C)C

InChI:

InChI=1/C16H26N2O2/c1-12(2)8-9-18(10-13(3)11-19)16(20)14-4-6-15(17)7-5-14/h4-7,12-13,19H,8-11,17H2,1-3H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.564 kcal/mol

Physical Properties
Molecular Weight: 278.396 g/mol	logS: -2.90632	SlogP: 2.3855	Reactive groups: 0

Topological Properties
Globularity: 0.0749263	Sterimol/B1: 2.27466	Sterimol/B2: 2.64929	Sterimol/B3: 3.5099
Sterimol/B4: 9.83253	Sterimol/L: 14.8836

Surface and Volume Properties
Accessible surface: 528.102	Positive charged surface: 380.312	Negative charged surface: 147.791	Volume: 294.375
Hydrophobic surface: 345.855	Hydrophilic surface: 182.247

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.