MMsINC Database Search


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MMsINC code: MMs02168169

Type: Neutral
Formula: C₂₁H₂₀N₂O₄

SMILES:

O(C)c1ccc(cc1)\C=C\1/N=C(N(CC(OCC)=O)C/1=O)c1ccccc1

InChI:

InChI=1/C21H20N2O4/c1-3-27-19(24)14-23-20(16-7-5-4-6-8-16)22-18(21(23)25)13-15-9-11-17(26-2)12-10-15/h4-13H,3,14H2,1-2H3/b18-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.064 kcal/mol

Physical Properties
Molecular Weight: 364.401 g/mol	logS: -5.18097	SlogP: 2.8882	Reactive groups: 1

Topological Properties
Globularity: 0.066431	Sterimol/B1: 2.12914	Sterimol/B2: 3.7966	Sterimol/B3: 3.84707
Sterimol/B4: 11.0324	Sterimol/L: 17.1095

Surface and Volume Properties
Accessible surface: 648.934	Positive charged surface: 423.916	Negative charged surface: 225.019	Volume: 348.875
Hydrophobic surface: 542.146	Hydrophilic surface: 106.788

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.