MMsINC Database Search


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MMsINC code: MMs00826511

Type: Neutral
Formula: C₁₉H₂₂N₂O₅

SMILES:

O(CC)c1cc(ccc1OCC)C(O\N=C(/N)\c1ccc(OC)cc1)=O

InChI:

InChI=1/C19H22N2O5/c1-4-24-16-11-8-14(12-17(16)25-5-2)19(22)26-21-18(20)13-6-9-15(23-3)10-7-13/h6-12H,4-5H2,1-3H3,(H2,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.53 kcal/mol

Physical Properties
Molecular Weight: 358.394 g/mol	logS: -4.73379	SlogP: 2.9699	Reactive groups: 0

Topological Properties
Globularity: 0.00576151	Sterimol/B1: 2.37773	Sterimol/B2: 2.38119	Sterimol/B3: 2.53909
Sterimol/B4: 8.95815	Sterimol/L: 20.6143

Surface and Volume Properties
Accessible surface: 674.253	Positive charged surface: 461.183	Negative charged surface: 213.07	Volume: 342
Hydrophobic surface: 504.448	Hydrophilic surface: 169.805

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.