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MMsINC code: MMs01825654

Type: Neutral
Formula: C₁₆H₂₂N₂O

SMILES:

OC(CN1CC(CCC1)C)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C16H22N2O/c1-12-5-4-8-18(10-12)11-16(19)14-9-17-15-7-3-2-6-13(14)15/h2-3,6-7,9,12,16-17,19H,4-5,8,10-11H2,1H3/t12-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.2122 kcal/mol

Physical Properties
Molecular Weight: 258.365 g/mol	logS: -2.29961	SlogP: 3.0287	Reactive groups: 0

Topological Properties
Globularity: 0.0907254	Sterimol/B1: 2.23058	Sterimol/B2: 3.9735	Sterimol/B3: 5.1699
Sterimol/B4: 5.27007	Sterimol/L: 15.2341

Surface and Volume Properties
Accessible surface: 506.92	Positive charged surface: 347.233	Negative charged surface: 154.823	Volume: 272.375
Hydrophobic surface: 400.727	Hydrophilic surface: 106.193

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

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

MMs01825655
IBS-ZINC02293753