MMsINC Database Search


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

MMsINC code: MMs00239052

Type: Neutral
Formula: C₁₈H₂₀N₂O₂

SMILES:

O(C(=O)c1n(c2c(n(cc2)C)c1)Cc1ccccc1C)CC

InChI:

InChI=1/C18H20N2O2/c1-4-22-18(21)17-11-16-15(9-10-19(16)3)20(17)12-14-8-6-5-7-13(14)2/h5-11H,4,12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.0918 kcal/mol

Physical Properties
Molecular Weight: 296.37 g/mol	logS: -2.9785	SlogP: 4.13882	Reactive groups: 0

Topological Properties
Globularity: 0.164548	Sterimol/B1: 2.98419	Sterimol/B2: 3.60764	Sterimol/B3: 4.91502
Sterimol/B4: 7.00863	Sterimol/L: 13.7513

Surface and Volume Properties
Accessible surface: 535.189	Positive charged surface: 348.185	Negative charged surface: 187.004	Volume: 300.875
Hydrophobic surface: 454.548	Hydrophilic surface: 80.641

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: no related molecules available.