MMsINC Database Search


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MMsINC code: MMs00757523

Type: Neutral
Formula: C₁₉H₂₂N₂O₄

SMILES:

O(CC(O\N=C(/N)\c1ccc(OC)cc1)=O)c1cc(cc(C)c1C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.407 kcal/mol

Physical Properties
Molecular Weight: 342.395 g/mol	logS: -5.16374	SlogP: 2.86296	Reactive groups: 0

Topological Properties
Globularity: 0.00563129	Sterimol/B1: 2.11999	Sterimol/B2: 2.5123	Sterimol/B3: 2.51577
Sterimol/B4: 7.58507	Sterimol/L: 20.3476

Surface and Volume Properties
Accessible surface: 651.364	Positive charged surface: 430.254	Negative charged surface: 221.11	Volume: 336
Hydrophobic surface: 532.477	Hydrophilic surface: 118.887

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.