MMsINC Database Search


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

MMsINC code: MMs00601215

Type: Neutral
Formula: C₁₈H₂₈N₂O₂

SMILES:

O=C(NC(C(C)C)C)c1ccccc1C(=O)NC(C(C)C)C

InChI:

InChI=1/C18H28N2O2/c1-11(2)13(5)19-17(21)15-9-7-8-10-16(15)18(22)20-14(6)12(3)4/h7-14H,1-6H3,(H,19,21)(H,20,22)/t13-,14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.0345 kcal/mol

Physical Properties
Molecular Weight: 304.434 g/mol	logS: -3.79306	SlogP: 3.2352	Reactive groups: 0

Topological Properties
Globularity: 0.08752	Sterimol/B1: 2.40599	Sterimol/B2: 3.8917	Sterimol/B3: 4.15039
Sterimol/B4: 9.07283	Sterimol/L: 15.23

Surface and Volume Properties
Accessible surface: 592.211	Positive charged surface: 388.021	Negative charged surface: 204.19	Volume: 326.5
Hydrophobic surface: 438.973	Hydrophilic surface: 153.238

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.