MMsINC Database Search


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MMsINC code: MMs00801912

Type: Neutral
Formula: C₁₉H₂₂N₂O₄

SMILES:

O(C)c1cc(ccc1OC)/C(=N/OC(=O)C(CC)c1ccccc1)/N

InChI:

InChI=1/C19H22N2O4/c1-4-15(13-8-6-5-7-9-13)19(22)25-21-18(20)14-10-11-16(23-2)17(12-14)24-3/h5-12,15H,4H2,1-3H3,(H2,20,21)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.252 kcal/mol

Physical Properties
Molecular Weight: 342.395 g/mol	logS: -4.80745	SlogP: 3.0611	Reactive groups: 0

Topological Properties
Globularity: 0.0355251	Sterimol/B1: 2.16626	Sterimol/B2: 2.53539	Sterimol/B3: 4.40272
Sterimol/B4: 8.11033	Sterimol/L: 17.2868

Surface and Volume Properties
Accessible surface: 624.877	Positive charged surface: 434.354	Negative charged surface: 190.523	Volume: 334
Hydrophobic surface: 510.235	Hydrophilic surface: 114.642

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.