MMsINC Database Search


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MMsINC code: MMs00271828

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.3626 kcal/mol

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

Topological Properties
Globularity: 0.0359746	Sterimol/B1: 3.24844	Sterimol/B2: 3.80558	Sterimol/B3: 4.36941
Sterimol/B4: 5.19039	Sterimol/L: 18.5217

Surface and Volume Properties
Accessible surface: 573.481	Positive charged surface: 355.65	Negative charged surface: 217.831	Volume: 295.875
Hydrophobic surface: 468.73	Hydrophilic surface: 104.751

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

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Ions/Tautomers related molecules: no related molecules available.