MMsINC Database Search


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

MMsINC code: MMs00271827

Type: Neutral
Formula: C₁₈H₁₈N₂O₃

SMILES:

O1CCc2c(cccc2)C1CNC(=O)C(=O)Nc1ccccc1

InChI:

InChI=1/C18H18N2O3/c21-17(18(22)20-14-7-2-1-3-8-14)19-12-16-15-9-5-4-6-13(15)10-11-23-16/h1-9,16H,10-12H2,(H,19,21)(H,20,22)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.724 kcal/mol

Physical Properties
Molecular Weight: 310.353 g/mol	logS: -3.85395	SlogP: 2.15077	Reactive groups: 0

Topological Properties
Globularity: 0.0150819	Sterimol/B1: 3.00248	Sterimol/B2: 3.02883	Sterimol/B3: 4.27035
Sterimol/B4: 5.39697	Sterimol/L: 18.5408

Surface and Volume Properties
Accessible surface: 571.055	Positive charged surface: 357.027	Negative charged surface: 214.028	Volume: 298.125
Hydrophobic surface: 466.737	Hydrophilic surface: 104.318

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.