MMsINC Database Search


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MMsINC code: MMs00354187

Type: Neutral
Formula: C₂₁H₂₀N₂O₄

SMILES:

O(c1cc(ccc1)C1NC(=O)NC(C)=C1C(OCC=C)=O)c1ccccc1

InChI:

InChI=1/C21H20N2O4/c1-3-12-26-20(24)18-14(2)22-21(25)23-19(18)15-8-7-11-17(13-15)27-16-9-5-4-6-10-16/h3-11,13,19H,1,12H2,2H3,(H2,22,23,25)/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.1521 kcal/mol

Physical Properties
Molecular Weight: 364.401 g/mol	logS: -4.7965	SlogP: 3.9315	Reactive groups: 0

Topological Properties
Globularity: 0.0845957	Sterimol/B1: 2.15473	Sterimol/B2: 4.85362	Sterimol/B3: 5.62675
Sterimol/B4: 6.58952	Sterimol/L: 15.8373

Surface and Volume Properties
Accessible surface: 611.423	Positive charged surface: 349.906	Negative charged surface: 261.517	Volume: 347.375
Hydrophobic surface: 441.435	Hydrophilic surface: 169.988

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