MMsINC Database Search


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MMsINC code: MMs00979796

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+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.4668 kcal/mol

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

Topological Properties
Globularity: 0.229488	Sterimol/B1: 2.4458	Sterimol/B2: 3.20429	Sterimol/B3: 6.44089
Sterimol/B4: 6.98205	Sterimol/L: 13.731

Surface and Volume Properties
Accessible surface: 539.179	Positive charged surface: 369.349	Negative charged surface: 169.829	Volume: 305.5
Hydrophobic surface: 390.259	Hydrophilic surface: 148.92

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

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Ions/Tautomers related molecules: no related molecules available.