MMsINC Database Search


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

MMsINC code: MMs00882174

Type: Neutral
Formula: C₁₇H₂₄N₂O₂

SMILES:

O=C(C)c1c(C)c([nH]c1C)C(=O)NCCC=1CCCCC=1

InChI:

InChI=1/C17H24N2O2/c1-11-15(13(3)20)12(2)19-16(11)17(21)18-10-9-14-7-5-4-6-8-14/h7,19H,4-6,8-10H2,1-3H3,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.5655 kcal/mol

Physical Properties
Molecular Weight: 288.391 g/mol	logS: -2.88063	SlogP: 3.45444	Reactive groups: 0

Topological Properties
Globularity: 0.0448889	Sterimol/B1: 1.969	Sterimol/B2: 2.87684	Sterimol/B3: 4.03544
Sterimol/B4: 7.24306	Sterimol/L: 17.9781

Surface and Volume Properties
Accessible surface: 578.635	Positive charged surface: 394.467	Negative charged surface: 184.169	Volume: 301.125
Hydrophobic surface: 461.625	Hydrophilic surface: 117.01

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

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.