MMsINC Database Search


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MMsINC code: MMs00134595

Type: Neutral
Formula: C₁₈H₁₈N₂O₃

SMILES:

O1CC(=O)N(c2cc(ccc12)C)CC(=O)NCc1ccccc1

InChI:

InChI=1/C18H18N2O3/c1-13-7-8-16-15(9-13)20(18(22)12-23-16)11-17(21)19-10-14-5-3-2-4-6-14/h2-9H,10-12H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.1678 kcal/mol

Physical Properties
Molecular Weight: 310.353 g/mol	logS: -4.09459	SlogP: 2.30322	Reactive groups: 0

Topological Properties
Globularity: 0.0472036	Sterimol/B1: 1.9835	Sterimol/B2: 2.76839	Sterimol/B3: 3.75589
Sterimol/B4: 8.85137	Sterimol/L: 16.1581

Surface and Volume Properties
Accessible surface: 567.167	Positive charged surface: 350.304	Negative charged surface: 216.863	Volume: 299
Hydrophobic surface: 470.751	Hydrophilic surface: 96.416

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

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Ions/Tautomers related molecules: no related molecules available.