MMsINC Database Search


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

MMsINC code: MMs01197429

Type: Neutral
Formula: C₁₇H₂₆N₂O₃

SMILES:

O(C)c1cc(ccc1)C(=O)\N=C(/OCC(C)C)\NC(CC)C

InChI:

InChI=1/C17H26N2O3/c1-6-13(4)18-17(22-11-12(2)3)19-16(20)14-8-7-9-15(10-14)21-5/h7-10,12-13H,6,11H2,1-5H3,(H,18,19,20)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.3122 kcal/mol

Physical Properties
Molecular Weight: 306.406 g/mol	logS: -3.72723	SlogP: 3.2521	Reactive groups: 0

Topological Properties
Globularity: 0.0844452	Sterimol/B1: 2.2075	Sterimol/B2: 2.43128	Sterimol/B3: 5.61942
Sterimol/B4: 9.25812	Sterimol/L: 16.6687

Surface and Volume Properties
Accessible surface: 610.028	Positive charged surface: 426.326	Negative charged surface: 183.702	Volume: 320.625
Hydrophobic surface: 480.253	Hydrophilic surface: 129.775

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.