MMsINC Database Search


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MMsINC code: MMs00102529

Type: Neutral
Formula: C₁₆H₁₈N₂O₃

SMILES:

O1CCCC1CNC(=O)Cn1cc(c2c1cccc2)C=O

InChI:

InChI=1/C16H18N2O3/c19-11-12-9-18(15-6-2-1-5-14(12)15)10-16(20)17-8-13-4-3-7-21-13/h1-2,5-6,9,11,13H,3-4,7-8,10H2,(H,17,20)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.1577 kcal/mol

Physical Properties
Molecular Weight: 286.331 g/mol	logS: -2.44249	SlogP: 2.0154	Reactive groups: 1

Topological Properties
Globularity: 0.0521241	Sterimol/B1: 3.01498	Sterimol/B2: 3.12417	Sterimol/B3: 3.89745
Sterimol/B4: 7.54429	Sterimol/L: 16.0243

Surface and Volume Properties
Accessible surface: 545.622	Positive charged surface: 366.336	Negative charged surface: 173.443	Volume: 277.75
Hydrophobic surface: 422.033	Hydrophilic surface: 123.589

Pharmacophoric Properties
Hydrogen bond donors: 1	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.