MMsINC Database Search


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MMsINC code: MMs00781859

Type: Neutral
Formula: C₁₈H₂₀N₂O₂

SMILES:

O=C(Nc1cccc(C)c1C)c1ccc(NC(=O)CC)cc1

InChI:

InChI=1/C18H20N2O2/c1-4-17(21)19-15-10-8-14(9-11-15)18(22)20-16-7-5-6-12(2)13(16)3/h5-11H,4H2,1-3H3,(H,19,21)(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.8759 kcal/mol

Physical Properties
Molecular Weight: 296.37 g/mol	logS: -4.40048	SlogP: 3.90424	Reactive groups: 0

Topological Properties
Globularity: 0.0216763	Sterimol/B1: 2.5334	Sterimol/B2: 2.54208	Sterimol/B3: 3.66358
Sterimol/B4: 6.33831	Sterimol/L: 18.3482

Surface and Volume Properties
Accessible surface: 574.078	Positive charged surface: 352.762	Negative charged surface: 221.317	Volume: 298.375
Hydrophobic surface: 477.189	Hydrophilic surface: 96.889

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.