MMsINC Database Search


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MMsINC code: MMs03428733

Type: Neutral
Formula: C₁₉H₂₂N₂O₂

SMILES:

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

InChI:

InChI=1/C19H22N2O2/c1-13(15-6-5-7-17(22)12-15)20-21-18(23)14-8-10-16(11-9-14)19(2,3)4/h5-12,22H,1-4H3,(H,21,23)/b20-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.064 kcal/mol

Physical Properties
Molecular Weight: 310.397 g/mol	logS: -5.50194	SlogP: 3.8437	Reactive groups: 0

Topological Properties
Globularity: 0.0443327	Sterimol/B1: 2.97756	Sterimol/B2: 3.6056	Sterimol/B3: 3.61945
Sterimol/B4: 7.49427	Sterimol/L: 15.6094

Surface and Volume Properties
Accessible surface: 580.15	Positive charged surface: 348.456	Negative charged surface: 231.695	Volume: 318.75
Hydrophobic surface: 417.503	Hydrophilic surface: 162.647

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.