MMsINC Database Search


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

MMsINC code: MMs01199390

Type: Neutral
Formula: C₁₈H₂₈N₂O₃

SMILES:

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

InChI:

InChI=1/C18H28N2O3/c1-12(2)11-23-18(19-14(5)13(3)4)20-17(21)15-8-7-9-16(10-15)22-6/h7-10,12-14H,11H2,1-6H3,(H,19,20,21)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.3037 kcal/mol

Physical Properties
Molecular Weight: 320.433 g/mol	logS: -3.929	SlogP: 3.4981	Reactive groups: 0

Topological Properties
Globularity: 0.101198	Sterimol/B1: 1.969	Sterimol/B2: 3.75725	Sterimol/B3: 3.9894
Sterimol/B4: 10.8885	Sterimol/L: 15.9393

Surface and Volume Properties
Accessible surface: 632.791	Positive charged surface: 438.012	Negative charged surface: 194.779	Volume: 339.625
Hydrophobic surface: 485.72	Hydrophilic surface: 147.071

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.