MMsINC Database Search


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MMsINC code: MMs01130584

Type: Neutral
Formula: C₁₆H₂₄N₂O

SMILES:

O=C(N1CCc2c(C1)cccc2)CNCCC(C)C

InChI:

InChI=1/C16H24N2O/c1-13(2)7-9-17-11-16(19)18-10-8-14-5-3-4-6-15(14)12-18/h3-6,13,17H,7-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.4577 kcal/mol

Physical Properties
Molecular Weight: 260.381 g/mol	logS: -2.93525	SlogP: 2.47337	Reactive groups: 0

Topological Properties
Globularity: 0.0481643	Sterimol/B1: 2.4872	Sterimol/B2: 4.45912	Sterimol/B3: 4.56874
Sterimol/B4: 4.97172	Sterimol/L: 17.1357

Surface and Volume Properties
Accessible surface: 543.269	Positive charged surface: 389.384	Negative charged surface: 153.885	Volume: 282.75
Hydrophobic surface: 450.987	Hydrophilic surface: 92.282

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.