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MMsINC code: MMs00836253

Type: Neutral
Formula: C₁₉H₂₆N₂O₂

SMILES:

O(CC1CCC=CC1)CC(O)Cn1c2c(nc1CC)cccc2

InChI:

InChI=1/C19H26N2O2/c1-2-19-20-17-10-6-7-11-18(17)21(19)12-16(22)14-23-13-15-8-4-3-5-9-15/h3-4,6-7,10-11,15-16,22H,2,5,8-9,12-14H2,1H3/t15-,16+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.3176 kcal/mol

Physical Properties
Molecular Weight: 314.429 g/mol	logS: -2.8428	SlogP: 3.59887	Reactive groups: 0

Topological Properties
Globularity: 0.057907	Sterimol/B1: 2.44968	Sterimol/B2: 3.37513	Sterimol/B3: 3.49222
Sterimol/B4: 8.96788	Sterimol/L: 17.2239

Surface and Volume Properties
Accessible surface: 611.82	Positive charged surface: 432.993	Negative charged surface: 178.827	Volume: 329.25
Hydrophobic surface: 502.125	Hydrophilic surface: 109.695

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: no related molecules available.