MMsINC Database Search


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

MMsINC code: MMs00804007

Type: Neutral
Formula: C₁₇H₂₄N₂O₃

SMILES:

O1CCN(CC1)C(=O)c1ccccc1NC(=O)C(CCC)C

InChI:

InChI=1/C17H24N2O3/c1-3-6-13(2)16(20)18-15-8-5-4-7-14(15)17(21)19-9-11-22-12-10-19/h4-5,7-8,13H,3,6,9-12H2,1-2H3,(H,18,20)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.7269 kcal/mol

Physical Properties
Molecular Weight: 304.39 g/mol	logS: -3.35993	SlogP: 2.5337	Reactive groups: 0

Topological Properties
Globularity: 0.067648	Sterimol/B1: 3.57819	Sterimol/B2: 3.96994	Sterimol/B3: 4.86836
Sterimol/B4: 6.71632	Sterimol/L: 15.3638

Surface and Volume Properties
Accessible surface: 567.9	Positive charged surface: 416.07	Negative charged surface: 151.83	Volume: 305.875
Hydrophobic surface: 466.273	Hydrophilic surface: 101.627

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.