MMsINC Database Search


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MMsINC code: MMs01369255

Type: Neutral
Formula: C₂₀H₁₈N₂O₄

SMILES:

O=C1Nc2c(cccc2)C(=C1)C(OCC(=O)NCc1ccc(cc1)C)=O

InChI:

InChI=1/C20H18N2O4/c1-13-6-8-14(9-7-13)11-21-19(24)12-26-20(25)16-10-18(23)22-17-5-3-2-4-15(16)17/h2-10H,11-12H2,1H3,(H,21,24)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.4742 kcal/mol

Physical Properties
Molecular Weight: 350.374 g/mol	logS: -5.04734	SlogP: 2.45652	Reactive groups: 0

Topological Properties
Globularity: 0.0243794	Sterimol/B1: 3.53824	Sterimol/B2: 3.7707	Sterimol/B3: 4.31781
Sterimol/B4: 5.74347	Sterimol/L: 19.5075

Surface and Volume Properties
Accessible surface: 629.235	Positive charged surface: 364.51	Negative charged surface: 264.726	Volume: 329.625
Hydrophobic surface: 467.298	Hydrophilic surface: 161.937

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.