MMsINC Database Search


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

MMsINC code: MMs00352847

Type: Neutral
Formula: C₁₈H₂₈N₂O₂

SMILES:

O(CC(=O)NC1CC(NC(C1)(C)C)(C)C)c1cc(ccc1)C

InChI:

InChI=1/C18H28N2O2/c1-13-7-6-8-15(9-13)22-12-16(21)19-14-10-17(2,3)20-18(4,5)11-14/h6-9,14,20H,10-12H2,1-5H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.3753 kcal/mol

Physical Properties
Molecular Weight: 304.434 g/mol	logS: -3.70991	SlogP: 2.79922	Reactive groups: 0

Topological Properties
Globularity: 0.0641504	Sterimol/B1: 3.10341	Sterimol/B2: 3.34236	Sterimol/B3: 4.93651
Sterimol/B4: 5.69	Sterimol/L: 17.7943

Surface and Volume Properties
Accessible surface: 600.283	Positive charged surface: 403.617	Negative charged surface: 196.667	Volume: 321.375
Hydrophobic surface: 472.658	Hydrophilic surface: 127.625

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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

MMs00352848
ASINEX-ZINC04569151