MMsINC Database Search


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

MMsINC code: MMs02651954

Type: Neutral
Formula: C₁₇H₂₄N₂O₃

SMILES:

O(C(=O)NCCC(=O)NC1CCCCCC1)c1ccccc1

InChI:

InChI=1/C17H24N2O3/c20-16(19-14-8-4-1-2-5-9-14)12-13-18-17(21)22-15-10-6-3-7-11-15/h3,6-7,10-11,14H,1-2,4-5,8-9,12-13H2,(H,18,21)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.1403 kcal/mol

Physical Properties
Molecular Weight: 304.39 g/mol	logS: -3.61311	SlogP: 3.0041	Reactive groups: 0

Topological Properties
Globularity: 0.0417194	Sterimol/B1: 3.28363	Sterimol/B2: 3.40771	Sterimol/B3: 4.31205
Sterimol/B4: 4.56267	Sterimol/L: 19.8151

Surface and Volume Properties
Accessible surface: 599.567	Positive charged surface: 416.692	Negative charged surface: 182.874	Volume: 305.75
Hydrophobic surface: 498.469	Hydrophilic surface: 101.098

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.