MMsINC Database Search


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

MMsINC code: MMs00284796

Type: Neutral
Formula: C₁₈H₂₀N₂O₃

SMILES:

O(CC)c1ccc(NC(=O)C(=O)NC(C)c2ccccc2)cc1

InChI:

InChI=1/C18H20N2O3/c1-3-23-16-11-9-15(10-12-16)20-18(22)17(21)19-13(2)14-7-5-4-6-8-14/h4-13H,3H2,1-2H3,(H,19,21)(H,20,22)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.9657 kcal/mol

Physical Properties
Molecular Weight: 312.369 g/mol	logS: -4.23224	SlogP: 2.9967	Reactive groups: 0

Topological Properties
Globularity: 0.0253928	Sterimol/B1: 3.32533	Sterimol/B2: 3.41773	Sterimol/B3: 3.42933
Sterimol/B4: 5.32747	Sterimol/L: 19.8933

Surface and Volume Properties
Accessible surface: 602.988	Positive charged surface: 366.953	Negative charged surface: 236.035	Volume: 309.125
Hydrophobic surface: 464.921	Hydrophilic surface: 138.067

Pharmacophoric Properties
Hydrogen bond donors: 2	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.