MMsINC Database Search


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MMsINC code: MMs03301674

Type: Neutral
Formula: C₁₉H₂₂N₂O₃

SMILES:

O(C)c1cc(ccc1OC)C(=O)N\N=C(\C)/c1ccc(cc1C)C

InChI:

InChI=1/C19H22N2O3/c1-12-6-8-16(13(2)10-12)14(3)20-21-19(22)15-7-9-17(23-4)18(11-15)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)=128.479 kcal/mol

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

Topological Properties
Globularity: 0.039358	Sterimol/B1: 3.33554	Sterimol/B2: 4.24943	Sterimol/B3: 4.34371
Sterimol/B4: 5.31508	Sterimol/L: 19.0533

Surface and Volume Properties
Accessible surface: 628.209	Positive charged surface: 417.746	Negative charged surface: 210.463	Volume: 326.25
Hydrophobic surface: 555.862	Hydrophilic surface: 72.347

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.