MMsINC Database Search


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MMsINC code: MMs00136440

Type: Neutral
Formula: C₁₈H₁₈N₂O₂

SMILES:

OCc1c2c(n(c1)CC(=O)Nc1cc(ccc1)C)cccc2

InChI:

InChI=1/C18H18N2O2/c1-13-5-4-6-15(9-13)19-18(22)11-20-10-14(12-21)16-7-2-3-8-17(16)20/h2-10,21H,11-12H2,1H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.433 kcal/mol

Physical Properties
Molecular Weight: 294.354 g/mol	logS: -3.81016	SlogP: 3.61352	Reactive groups: 0

Topological Properties
Globularity: 0.0829161	Sterimol/B1: 3.71613	Sterimol/B2: 4.05053	Sterimol/B3: 4.90342
Sterimol/B4: 5.98	Sterimol/L: 15.8042

Surface and Volume Properties
Accessible surface: 554.451	Positive charged surface: 347.719	Negative charged surface: 201.733	Volume: 292.125
Hydrophobic surface: 451.193	Hydrophilic surface: 103.258

Pharmacophoric Properties
Hydrogen bond donors: 2	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.