MMsINC Database Search


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MMsINC code: MMs02385088

Type: Neutral
Formula: C₁₉H₂₂N₂O₄

SMILES:

O(C)c1ccc(cc1)C(NO)C/C(=N\O)/C=C\c1ccc(OC)cc1

InChI:

InChI=1/C19H22N2O4/c1-24-17-9-4-14(5-10-17)3-8-16(20-22)13-19(21-23)15-6-11-18(25-2)12-7-15/h3-12,19,21-23H,13H2,1-2H3/b8-3-,20-16+/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=159.512 kcal/mol

Physical Properties
Molecular Weight: 342.395 g/mol	logS: -3.25616	SlogP: 3.7529	Reactive groups: 0

Topological Properties
Globularity: 0.0751025	Sterimol/B1: 2.39707	Sterimol/B2: 3.46999	Sterimol/B3: 4.06252
Sterimol/B4: 8.80959	Sterimol/L: 17.0294

Surface and Volume Properties
Accessible surface: 610.276	Positive charged surface: 439.045	Negative charged surface: 171.23	Volume: 333.625
Hydrophobic surface: 483.257	Hydrophilic surface: 127.019

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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.