MMsINC Database Search


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MMsINC code: MMs00088587

Type: Neutral
Formula: C₁₉H₂₂N₂O₂

SMILES:

O=C(Nc1ccc(cc1C)Cc1cc(C)c(NC(=O)C)cc1)C

InChI:

InChI=1/C19H22N2O2/c1-12-9-16(5-7-18(12)20-14(3)22)11-17-6-8-19(13(2)10-17)21-15(4)23/h5-10H,11H2,1-4H3,(H,20,22)(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.7841 kcal/mol

Physical Properties
Molecular Weight: 310.397 g/mol	logS: -4.2411	SlogP: 3.81101	Reactive groups: 0

Topological Properties
Globularity: 0.124118	Sterimol/B1: 2.15066	Sterimol/B2: 2.24199	Sterimol/B3: 6.06188
Sterimol/B4: 6.50145	Sterimol/L: 16.5093

Surface and Volume Properties
Accessible surface: 593.054	Positive charged surface: 370.477	Negative charged surface: 222.577	Volume: 315.875
Hydrophobic surface: 509.605	Hydrophilic surface: 83.449

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.