MMsINC Database Search


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MMsINC code: MMs00122371

Type: Neutral
Formula: C₁₆H₂₂N₂O

SMILES:

O=C(NC1CCCCC1)N1CCc2c(C1)cccc2

InChI:

InChI=1/C16H22N2O/c19-16(17-15-8-2-1-3-9-15)18-11-10-13-6-4-5-7-14(13)12-18/h4-7,15H,1-3,8-12H2,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.6399 kcal/mol

Physical Properties
Molecular Weight: 258.365 g/mol	logS: -2.92125	SlogP: 3.35337	Reactive groups: 0

Topological Properties
Globularity: 0.0882729	Sterimol/B1: 2.93065	Sterimol/B2: 3.57218	Sterimol/B3: 4.56834
Sterimol/B4: 5.39303	Sterimol/L: 15.4316

Surface and Volume Properties
Accessible surface: 508.204	Positive charged surface: 368.866	Negative charged surface: 139.338	Volume: 268.75
Hydrophobic surface: 471.335	Hydrophilic surface: 36.869

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.