MMsINC Database Search


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MMsINC code: MMs01894728

Type: Neutral
Formula: C₁₆H₂₂N₂O

SMILES:

OC(CN1CCCCC1)c1c2c([nH]c1C)cccc2

InChI:

InChI=1/C16H22N2O/c1-12-16(13-7-3-4-8-14(13)17-12)15(19)11-18-9-5-2-6-10-18/h3-4,7-8,15,17,19H,2,5-6,9-11H2,1H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.9147 kcal/mol

Physical Properties
Molecular Weight: 258.365 g/mol	logS: -2.41123	SlogP: 3.09112	Reactive groups: 0

Topological Properties
Globularity: 0.0578004	Sterimol/B1: 2.1554	Sterimol/B2: 3.22716	Sterimol/B3: 3.75613
Sterimol/B4: 8.13391	Sterimol/L: 14.7469

Surface and Volume Properties
Accessible surface: 506.48	Positive charged surface: 347.997	Negative charged surface: 154.375	Volume: 271
Hydrophobic surface: 443.684	Hydrophilic surface: 62.796

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

MMs01894729
IBS-ZINC04808303