MMsINC Database Search


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MMsINC code: MMs03846150

Type: Neutral
Formula: C₁₈H₁₈N₂O₂

SMILES:

O(CC)c1ccccc1NC(=O)Cn1c2c(cccc2)cc1

InChI:

InChI=1/C18H18N2O2/c1-2-22-17-10-6-4-8-15(17)19-18(21)13-20-12-11-14-7-3-5-9-16(14)20/h3-12H,2,13H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.4484 kcal/mol

Physical Properties
Molecular Weight: 294.354 g/mol	logS: -3.94281	SlogP: 3.9451	Reactive groups: 0

Topological Properties
Globularity: 0.106311	Sterimol/B1: 2.15545	Sterimol/B2: 3.74357	Sterimol/B3: 4.46299
Sterimol/B4: 8.13284	Sterimol/L: 15.6505

Surface and Volume Properties
Accessible surface: 561.827	Positive charged surface: 348.969	Negative charged surface: 207.656	Volume: 295
Hydrophobic surface: 488.971	Hydrophilic surface: 72.856

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.