MMsINC Database Search


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MMsINC code: MMs00926797

Type: Neutral
Formula: C₂₀H₂₂N₂O₄

SMILES:

O(C)c1ccc(OC)cc1C1N(N=C(C1)c1ccc(OC)cc1)C(=O)C

InChI:

InChI=1/C20H22N2O4/c1-13(23)22-19(17-11-16(25-3)9-10-20(17)26-4)12-18(21-22)14-5-7-15(24-2)8-6-14/h5-11,19H,12H2,1-4H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.835 kcal/mol

Physical Properties
Molecular Weight: 354.406 g/mol	logS: -3.92022	SlogP: 3.5055	Reactive groups: 0

Topological Properties
Globularity: 0.182341	Sterimol/B1: 2.17167	Sterimol/B2: 2.76903	Sterimol/B3: 7.27355
Sterimol/B4: 9.35019	Sterimol/L: 16.6686

Surface and Volume Properties
Accessible surface: 635.642	Positive charged surface: 468.327	Negative charged surface: 167.315	Volume: 344.5
Hydrophobic surface: 571.758	Hydrophilic surface: 63.884

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.