MMsINC Database Search


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MMsINC code: MMs00765163

Type: Neutral
Formula: C₁₉H₂₂N₂O₅

SMILES:

O(C)c1cc(ccc1OC)CC(O\N=C(\N)/Cc1ccc(OC)cc1)=O

InChI:

InChI=1/C19H22N2O5/c1-23-15-7-4-13(5-8-15)11-18(20)21-26-19(22)12-14-6-9-16(24-2)17(10-14)25-3/h4-10H,11-12H2,1-3H3,(H2,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.851 kcal/mol

Physical Properties
Molecular Weight: 358.394 g/mol	logS: -4.20231	SlogP: 2.31294	Reactive groups: 0

Topological Properties
Globularity: 0.160288	Sterimol/B1: 2.47418	Sterimol/B2: 4.27254	Sterimol/B3: 5.34542
Sterimol/B4: 10.2796	Sterimol/L: 14.7489

Surface and Volume Properties
Accessible surface: 664.334	Positive charged surface: 520.02	Negative charged surface: 144.314	Volume: 341.875
Hydrophobic surface: 540.372	Hydrophilic surface: 123.962

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.