MMsINC Database Search


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MMsINC code: MMs03325917

Type: Neutral
Formula: C₁₉H₂₂N₂O₃

SMILES:

O(C)c1cc(ccc1OC)C(=O)N\N=C(\C)/c1cc(C)c(cc1)C

InChI:

InChI=1/C19H22N2O3/c1-12-6-7-15(10-13(12)2)14(3)20-21-19(22)16-8-9-17(23-4)18(11-16)24-5/h6-11H,1-5H3,(H,21,22)/b20-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.968 kcal/mol

Physical Properties
Molecular Weight: 326.396 g/mol	logS: -4.89291	SlogP: 3.47464	Reactive groups: 0

Topological Properties
Globularity: 0.00697332	Sterimol/B1: 2.51241	Sterimol/B2: 2.5187	Sterimol/B3: 4.76871
Sterimol/B4: 5.36238	Sterimol/L: 19.2032

Surface and Volume Properties
Accessible surface: 622.797	Positive charged surface: 412.485	Negative charged surface: 210.313	Volume: 325.875
Hydrophobic surface: 546.702	Hydrophilic surface: 76.095

Pharmacophoric Properties
Hydrogen bond donors: 1	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.