MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00979797

Type: Neutral
Formula: C₁₇H₂₆N₂O₂

SMILES:

O=C(C)c1c(CC)c([nH]c1C)C(=O)N1CC(CC(C1)C)C

InChI:

InChI=1/C17H26N2O2/c1-6-14-15(13(5)20)12(4)18-16(14)17(21)19-8-10(2)7-11(3)9-19/h10-11,18H,6-9H2,1-5H3/t10-,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.4712 kcal/mol

Physical Properties
Molecular Weight: 290.407 g/mol	logS: -2.4802	SlogP: 3.20619	Reactive groups: 0

Topological Properties
Globularity: 0.249993	Sterimol/B1: 2.26138	Sterimol/B2: 4.05571	Sterimol/B3: 4.91454
Sterimol/B4: 7.60759	Sterimol/L: 13.1454

Surface and Volume Properties
Accessible surface: 542.089	Positive charged surface: 371.277	Negative charged surface: 170.812	Volume: 306.625
Hydrophobic surface: 402.193	Hydrophilic surface: 139.896

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.