MMsINC Database Search


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MMsINC code: MMs00613403

Type: Neutral
Formula: C₁₉H₂₂N₂O₃

SMILES:

Oc1cc(O)ccc1/C(=N/NC(=O)c1ccc(cc1)C(C)(C)C)/C

InChI:

InChI=1/C19H22N2O3/c1-12(16-10-9-15(22)11-17(16)23)20-21-18(24)13-5-7-14(8-6-13)19(2,3)4/h5-11,22-23H,1-4H3,(H,21,24)/b20-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.107 kcal/mol

Physical Properties
Molecular Weight: 326.396 g/mol	logS: -5.13999	SlogP: 3.5493	Reactive groups: 0

Topological Properties
Globularity: 0.0628034	Sterimol/B1: 2.99969	Sterimol/B2: 3.14577	Sterimol/B3: 4.34927
Sterimol/B4: 8.0877	Sterimol/L: 15.2794

Surface and Volume Properties
Accessible surface: 599.839	Positive charged surface: 365.235	Negative charged surface: 234.603	Volume: 326.875
Hydrophobic surface: 398.144	Hydrophilic surface: 201.695

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.