MMsINC Database Search


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

MMsINC code: MMs00570561

Type: Neutral
Formula: C₁₇H₂₆N₂O₃

SMILES:

O(CCNC(=O)C(NC(=O)c1ccc(cc1)CC)C(C)C)C

InChI:

InChI=1/C17H26N2O3/c1-5-13-6-8-14(9-7-13)16(20)19-15(12(2)3)17(21)18-10-11-22-4/h6-9,12,15H,5,10-11H2,1-4H3,(H,18,21)(H,19,20)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.2033 kcal/mol

Physical Properties
Molecular Weight: 306.406 g/mol	logS: -3.56611	SlogP: 1.76597	Reactive groups: 0

Topological Properties
Globularity: 0.0559163	Sterimol/B1: 2.54698	Sterimol/B2: 3.05684	Sterimol/B3: 4.40344
Sterimol/B4: 7.07995	Sterimol/L: 19.2964

Surface and Volume Properties
Accessible surface: 607.73	Positive charged surface: 441.609	Negative charged surface: 166.121	Volume: 319.5
Hydrophobic surface: 483.93	Hydrophilic surface: 123.8

Pharmacophoric Properties
Hydrogen bond donors: 2	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.