MMsINC Database Search


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MMsINC code: MMs02874486

Type: Neutral
Formula: C₂₀H₂₄N₂O₂

SMILES:

O(C)c1ccc(cc1)C(=O)NN\C(=C/CCCC)\c1ccccc1

InChI:

InChI=1/C20H24N2O2/c1-3-4-6-11-19(16-9-7-5-8-10-16)21-22-20(23)17-12-14-18(24-2)15-13-17/h5,7-15,21H,3-4,6H2,1-2H3,(H,22,23)/b19-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.762 kcal/mol

Physical Properties
Molecular Weight: 324.424 g/mol	logS: -5.17097	SlogP: 4.1609	Reactive groups: 0

Topological Properties
Globularity: 0.0395757	Sterimol/B1: 2.46573	Sterimol/B2: 3.35287	Sterimol/B3: 4.51178
Sterimol/B4: 8.77489	Sterimol/L: 18.6077

Surface and Volume Properties
Accessible surface: 631.685	Positive charged surface: 417.286	Negative charged surface: 214.399	Volume: 336.625
Hydrophobic surface: 540.207	Hydrophilic surface: 91.478

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.