MMsINC Database Search


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MMsINC code: MMs01116060

Type: Neutral
Formula: C₁₉H₂₂N₂O₃

SMILES:

O(C(C)C)c1ccccc1\C=N/NC(=O)C(Oc1ccccc1)C

InChI:

InChI=1/C19H22N2O3/c1-14(2)23-18-12-8-7-9-16(18)13-20-21-19(22)15(3)24-17-10-5-4-6-11-17/h4-15H,1-3H3,(H,21,22)/b20-13-/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=150.301 kcal/mol

Physical Properties
Molecular Weight: 326.396 g/mol	logS: -4.64698	SlogP: 3.3914	Reactive groups: 0

Topological Properties
Globularity: 0.0688402	Sterimol/B1: 3.79791	Sterimol/B2: 4.11167	Sterimol/B3: 4.31687
Sterimol/B4: 5.01817	Sterimol/L: 18.7215

Surface and Volume Properties
Accessible surface: 613.856	Positive charged surface: 365.46	Negative charged surface: 248.396	Volume: 327.875
Hydrophobic surface: 467.349	Hydrophilic surface: 146.507

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.