MMsINC Database Search


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MMsINC code: MMs02691812

Type: Neutral
Formula: C₁₉H₂₂N₂O₃

SMILES:

O(CC(=O)N\N=C\c1ccc(OCC)cc1)c1ccc(cc1)CC

InChI:

InChI=1/C19H22N2O3/c1-3-15-5-9-18(10-6-15)24-14-19(22)21-20-13-16-7-11-17(12-8-16)23-4-2/h5-13H,3-4,14H2,1-2H3,(H,21,22)/b20-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.052 kcal/mol

Physical Properties
Molecular Weight: 326.396 g/mol	logS: -4.9817	SlogP: 3.17677	Reactive groups: 0

Topological Properties
Globularity: 0.00788067	Sterimol/B1: 2.01836	Sterimol/B2: 3.6228	Sterimol/B3: 4.13752
Sterimol/B4: 4.82077	Sterimol/L: 23.393

Surface and Volume Properties
Accessible surface: 664.387	Positive charged surface: 432.358	Negative charged surface: 232.029	Volume: 329.75
Hydrophobic surface: 513.181	Hydrophilic surface: 151.206

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.