MMsINC Database Search


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

MMsINC code: MMs02169729

Type: Neutral
Formula: C₁₈H₂₈N₂O₃

SMILES:

O(C(C)(C)C)C(=O)NC(C(CC)C)C(=O)NCc1ccccc1

InChI:

InChI=1/C18H28N2O3/c1-6-13(2)15(20-17(22)23-18(3,4)5)16(21)19-12-14-10-8-7-9-11-14/h7-11,13,15H,6,12H2,1-5H3,(H,19,21)(H,20,22)/t13-,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.4208 kcal/mol

Physical Properties
Molecular Weight: 320.433 g/mol	logS: -4.008	SlogP: 3.5086	Reactive groups: 0

Topological Properties
Globularity: 0.0817229	Sterimol/B1: 2.56309	Sterimol/B2: 2.5995	Sterimol/B3: 5.30719
Sterimol/B4: 7.02199	Sterimol/L: 17.8291

Surface and Volume Properties
Accessible surface: 609.208	Positive charged surface: 397.753	Negative charged surface: 211.455	Volume: 333.125
Hydrophobic surface: 456.045	Hydrophilic surface: 153.163

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.